(5S)-5-[3-chloro-5-(7-fluoro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5R)-5-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C103H104Cl5F2N27O14S11 — CID 157414841

IUPAC(5S)-5-[3-chloro-5-(7-fluoro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5R)-5-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(-c3cc4cccnc4[nH]3)ccc2F)CS1(=O)=O.CN1C(N)=N[C@](C)(c2sc(-c3cc4cccc(F)c4[nH]3)cc2Cl)CS1(=O)=O.CN1C(N)=N[C@](C)(c2sc(-c3cc4ccccc4[nH]3)cc2Cl)CS1(=O)=O.CN1C(N)=N[C@](C)(c2sc(-c3cc4ncccc4[nH]3)cc2Cl)CS1(=O)=O.COc1cccc2cc(-c3cc(Cl)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)s3)[nH]c12.COc1nccc2cc(-c3cc(Cl)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)s3)[nH]c12
InChIInChI=1S/C18H19ClN4O3S2.C18H18FN5O2S.C17H16ClFN4O2S2.C17H18ClN5O3S2.C17H17ClN4O2S2.C16H16ClN5O2S2/c1-18(9-28(24,25)23(2)17(20)22-18)16-11(19)8-14(27-16)12-7-10-5-4-6-13(26-3)15(10)21-12;1-18(10-27(25,26)24(2)17(20)23-18)13-8-11(5-6-14(13)19)15-9-12-4-3-7-21-16(12)22-15;1-17(8-27(24,25)23(2)16(20)22-17)15-10(18)7-13(26-15)12-6-9-4-3-5-11(19)14(9)21-12;1-17(8-28(24,25)23(2)16(19)22-17)14-10(18)7-12(27-14)11-6-9-4-5-20-15(26-3)13(9)21-11;1-17(9-26(23,24)22(2)16(19)21-17)15-11(18)8-14(25-15)13-7-10-5-3-4-6-12(10)20-13;1-16(8-26(23,24)22(2)15(18)21-16)14-9(17)6-13(25-14)12-7-11-10(20-12)4-3-5-19-11/h4-8,21H,9H2,1-3H3,(H2,20,22);3-9H,10H2,1-2H3,(H2,20,23)(H,21,22);3-7,21H,8H2,1-2H3,(H2,20,22);4-7,21H,8H2,1-3H3,(H2,19,22);3-8,20H,9H2,1-2H3,(H2,19,21);3-7,20H,8H2,1-2H3,(H2,18,21)/t2*18-;3*17-;16-/m000000/s1
InChIKeyBOSJYLBVVFAWPP-SWVXZRGTSA-N
MW2512.14 g/mol
LogP17.89
Rot. Bonds14

About (5S)-5-[3-chloro-5-(7-fluoro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5R)-5-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[3-chloro-5-(7-fluoro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5R)-5-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 157414841) has the molecular formula C103H104Cl5F2N27O14S11 and a molecular weight of 2512.14 g/mol. Its IUPAC name is (5S)-5-[3-chloro-5-(7-fluoro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5R)-5-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[3-chloro-5-(7-fluoro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5R)-5-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID157414841
Molecular FormulaC103H104Cl5F2N27O14S11
Molecular Weight2512.14 g/mol
Exact Mass2507.36
IUPAC Name(5S)-5-[3-chloro-5-(7-fluoro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5R)-5-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(-c3cc4cccnc4[nH]3)ccc2F)CS1(=O)=O.CN1C(N)=N[C@](C)(c2sc(-c3cc4cccc(F)c4[nH]3)cc2Cl)CS1(=O)=O.CN1C(N)=N[C@](C)(c2sc(-c3cc4ccccc4[nH]3)cc2Cl)CS1(=O)=O.CN1C(N)=N[C@](C)(c2sc(-c3cc4ncccc4[nH]3)cc2Cl)CS1(=O)=O.COc1cccc2cc(-c3cc(Cl)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)s3)[nH]c12.COc1nccc2cc(-c3cc(Cl)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)s3)[nH]c12
InChIInChI=1S/C18H19ClN4O3S2.C18H18FN5O2S.C17H16ClFN4O2S2.C17H18ClN5O3S2.C17H17ClN4O2S2.C16H16ClN5O2S2/c1-18(9-28(24,25)23(2)17(20)22-18)16-11(19)8-14(27-16)12-7-10-5-4-6-13(26-3)15(10)21-12;1-18(10-27(25,26)24(2)17(20)23-18)13-8-11(5-6-14(13)19)15-9-12-4-3-7-21-16(12)22-15;1-17(8-27(24,25)23(2)16(20)22-17)15-10(18)7-13(26-15)12-6-9-4-3-5-11(19)14(9)21-12;1-17(8-28(24,25)23(2)16(19)22-17)14-10(18)7-12(27-14)11-6-9-4-5-20-15(26-3)13(9)21-11;1-17(9-26(23,24)22(2)16(19)21-17)15-11(18)8-14(25-15)13-7-10-5-3-4-6-12(10)20-13;1-16(8-26(23,24)22(2)15(18)21-16)14-9(17)6-13(25-14)12-7-11-10(20-12)4-3-5-19-11/h4-8,21H,9H2,1-3H3,(H2,20,22);3-9H,10H2,1-2H3,(H2,20,23)(H,21,22);3-7,21H,8H2,1-2H3,(H2,20,22);4-7,21H,8H2,1-3H3,(H2,19,22);3-8,20H,9H2,1-2H3,(H2,19,21);3-7,20H,8H2,1-2H3,(H2,18,21)/t2*18-;3*17-;16-/m000000/s1
InChIKeyBOSJYLBVVFAWPP-SWVXZRGTSA-N
XLogP17.89
TPSA606.43 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds14
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002512.14
LogP ≤ 517.89
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

Analyze (5S)-5-[3-chloro-5-(7-fluoro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5R)-5-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2-deuterio-4-fluorophenyl]pyridine-2-carboxamide;(5S)-5-[3-chloro-5-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-pyrrolo[2,3-c]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-pyrrolo[3,2-c]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5R)-5-[2-fluoro-5-[(2,2,2-trifluoro-1-phenylethyl)amino]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 158713414
7-(3-methoxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;7-(4-methoxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;7-(3-methylthiophen-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;7-(4-methylthiophen-3-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;molecular hydrogen
CID 157304688
(5S)-5-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-6-yl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 157750028
(5S)-5-[3-chloro-5-(7-fluoro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(2-methylquinolin-7-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5R)-5-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 160471583
7-(3-methoxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;7-(4-methoxyphenyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;7-(6-methoxy-3-pyridinyl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;7-(3-methylthiophen-2-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine;7-(4-methylthiophen-3-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 160703792

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-chloro-5-(7-fluoro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5R)-5-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[3-chloro-5-(7-fluoro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5R)-5-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 157414841) is (5S)-5-[3-chloro-5-(7-fluoro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5R)-5-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-[3-chloro-5-(7-fluoro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5R)-5-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[3-chloro-5-(7-fluoro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5R)-5-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2cc(-c3cc4cccnc4[nH]3)ccc2F)CS1(=O)=O.CN1C(N)=N[C@](C)(c2sc(-c3cc4cccc(F)c4[nH]3)cc2Cl)CS1(=O)=O.CN1C(N)=N[C@](C)(c2sc(-c3cc4ccccc4[nH]3)cc2Cl)CS1(=O)=O.CN1C(N)=N[C@](C)(c2sc(-c3cc4ncccc4[nH]3)cc2Cl)CS1(=O)=O.COc1cccc2cc(-c3cc(Cl)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)s3)[nH]c12.COc1nccc2cc(-c3cc(Cl)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)s3)[nH]c12.
What is the InChIKey of (5S)-5-[3-chloro-5-(7-fluoro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5R)-5-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is BOSJYLBVVFAWPP-SWVXZRGTSA-N. The full InChI is InChI=1S/C18H19ClN4O3S2.C18H18FN5O2S.C17H16ClFN4O2S2.C17H18ClN5O3S2.C17H17ClN4O2S2.C16H16ClN5O2S2/c1-18(9-28(24,25)23(2)17(20)22-18)16-11(19)8-14(27-16)12-7-10-5-4-6-13(26-3)15(10)21-12;1-18(10-27(25,26)24(2)17(20)23-18)13-8-11(5-6-14(13)19)15-9-12-4-3-7-21-16(12)22-15;1-17(8-27(24,25)23(2)16(20)22-17)15-10(18)7-13(26-15)12-6-9-4-3-5-11(19)14(9)21-12;1-17(8-28(24,25)23(2)16(19)22-17)14-10(18)7-12(27-14)11-6-9-4-5-20-15(26-3)13(9)21-11;1-17(9-26(23,24)22(2)16(19)21-17)15-11(18)8-14(25-15)13-7-10-5-3-4-6-12(10)20-13;1-16(8-26(23,24)22(2)15(18)21-16)14-9(17)6-13(25-14)12-7-11-10(20-12)4-3-5-19-11/h4-8,21H,9H2,1-3H3,(H2,20,22);3-9H,10H2,1-2H3,(H2,20,23)(H,21,22);3-7,21H,8H2,1-2H3,(H2,20,22);4-7,21H,8H2,1-3H3,(H2,19,22);3-8,20H,9H2,1-2H3,(H2,19,21);3-7,20H,8H2,1-2H3,(H2,18,21)/t2*18-;3*17-;16-/m000000/s1.
What are the key properties of (5S)-5-[3-chloro-5-(7-fluoro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5R)-5-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-chloro-5-(7-fluoro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5R)-5-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 2512.14 g/mol, XLogP of 17.89, 14 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-chloro-5-(7-fluoro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(7-methoxy-1H-pyrrolo[2,3-c]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5S)-5-[3-chloro-5-(1H-pyrrolo[3,2-b]pyridin-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5R)-5-[2-fluoro-5-(1H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 157414841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).