(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C93H106Br6Cl2F7N15O16S14 — CID 159077621

IUPAC(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2sc(Br)cc2Cl)CS1(=O)=O.CC1(C)C(N)=N[C@](C)(c2sc(Br)cc2F)CS1(=O)=O.CC1(C)C(N)=N[C@](C)(c2sccc2F)CS1(=O)=O.COCC1(COC)C(N)=N[C@](C)(c2sc(Br)cc2Cl)CS1(=O)=O.C[C@@]1(c2cccc(F)c2)C(N)=N[C@](C)(c2sc(Br)cc2F)CS1(=O)=O.C[C@@]1(c2ccccn2)C(N)=N[C@](C)(c2sc(Br)cc2F)CS1(=O)=O.C[C@@]1(c2sc(Br)cc2F)CS(=O)(=O)[C@@](C)(c2cccc(F)c2)C(N)=N1
InChIInChI=1S/2C16H15BrF2N2O2S2.C15H15BrFN3O2S2.C13H18BrClN2O4S2.C11H14BrClN2O2S2.C11H14BrFN2O2S2.C11H15FN2O2S2/c2*1-15(13-11(19)7-12(17)24-13)8-25(22,23)16(2,14(20)21-15)9-4-3-5-10(18)6-9;1-14(12-9(17)7-11(16)23-12)8-24(21,22)15(2,13(18)20-14)10-5-3-4-6-19-10;1-12(10-8(15)4-9(14)22-10)7-23(18,19)13(5-20-2,6-21-3)11(16)17-12;2*1-10(2)9(14)15-11(3,5-19(10,16)17)8-6(13)4-7(12)18-8;1-10(2)9(13)14-11(3,6-18(10,15)16)8-7(12)4-5-17-8/h2*3-7H,8H2,1-2H3,(H2,20,21);3-7H,8H2,1-2H3,(H2,18,20);4H,5-7H2,1-3H3,(H2,16,17);2*4H,5H2,1-3H3,(H2,14,15);4-5H,6H2,1-3H3,(H2,13,14)/t15-,16+;15-,16-;14-,15+;12-;3*11-/m0000000/s1
InChIKeyKALIRPDHLYTDLH-XCLMDBLISA-N
MW2822.21 g/mol
LogP19.61
Rot. Bonds14

About (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 159077621) has the molecular formula C93H106Br6Cl2F7N15O16S14 and a molecular weight of 2822.21 g/mol. Its IUPAC name is (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID159077621
Molecular FormulaC93H106Br6Cl2F7N15O16S14
Molecular Weight2822.21 g/mol
Exact Mass2812.84
IUPAC Name(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2sc(Br)cc2Cl)CS1(=O)=O.CC1(C)C(N)=N[C@](C)(c2sc(Br)cc2F)CS1(=O)=O.CC1(C)C(N)=N[C@](C)(c2sccc2F)CS1(=O)=O.COCC1(COC)C(N)=N[C@](C)(c2sc(Br)cc2Cl)CS1(=O)=O.C[C@@]1(c2cccc(F)c2)C(N)=N[C@](C)(c2sc(Br)cc2F)CS1(=O)=O.C[C@@]1(c2ccccn2)C(N)=N[C@](C)(c2sc(Br)cc2F)CS1(=O)=O.C[C@@]1(c2sc(Br)cc2F)CS(=O)(=O)[C@@](C)(c2cccc(F)c2)C(N)=N1
InChIInChI=1S/2C16H15BrF2N2O2S2.C15H15BrFN3O2S2.C13H18BrClN2O4S2.C11H14BrClN2O2S2.C11H14BrFN2O2S2.C11H15FN2O2S2/c2*1-15(13-11(19)7-12(17)24-13)8-25(22,23)16(2,14(20)21-15)9-4-3-5-10(18)6-9;1-14(12-9(17)7-11(16)23-12)8-24(21,22)15(2,13(18)20-14)10-5-3-4-6-19-10;1-12(10-8(15)4-9(14)22-10)7-23(18,19)13(5-20-2,6-21-3)11(16)17-12;2*1-10(2)9(14)15-11(3,5-19(10,16)17)8-6(13)4-7(12)18-8;1-10(2)9(13)14-11(3,6-18(10,15)16)8-7(12)4-5-17-8/h2*3-7H,8H2,1-2H3,(H2,20,21);3-7H,8H2,1-2H3,(H2,18,20);4H,5-7H2,1-3H3,(H2,16,17);2*4H,5H2,1-3H3,(H2,14,15);4-5H,6H2,1-3H3,(H2,13,14)/t15-,16+;15-,16-;14-,15+;12-;3*11-/m0000000/s1
InChIKeyKALIRPDHLYTDLH-XCLMDBLISA-N
XLogP19.61
TPSA538.99 Ų
H-Bond Donors7
H-Bond Acceptors38
Rotatable Bonds14
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002822.21
LogP ≤ 519.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1038

Analyze (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Related Compounds

3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
CID 77143010
3-[5-[(3S)-5-amino-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]benzonitrile
CID 90137909
(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-ethyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 122705743
(3R,6S)-6-(3-bromophenyl)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3R,6S)-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-6-phenyl-2H-1,4-thiazin-5-amine
CID 157197145
(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-5-amine
CID 89419849
8-(5-bromo-3-chlorothiophen-2-yl)-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 123705430
N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 89094924
1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethanone;2-[1-[5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chlorothiophen-2-yl]ethenoxy]ethanol;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 160550528
5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 89094903
6-[3-(cyclopropylmethoxy)phenyl]-3-(2,4-difluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 123753482
3-[3-chloro-5-(2-methoxy-4-pyridinyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 123696947
(3S,6R)-3-(5-bromo-3-chlorothiophen-2-yl)-6-(cyclohexylmethyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 122705746

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 159077621) is (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2sc(Br)cc2Cl)CS1(=O)=O.CC1(C)C(N)=N[C@](C)(c2sc(Br)cc2F)CS1(=O)=O.CC1(C)C(N)=N[C@](C)(c2sccc2F)CS1(=O)=O.COCC1(COC)C(N)=N[C@](C)(c2sc(Br)cc2Cl)CS1(=O)=O.C[C@@]1(c2cccc(F)c2)C(N)=N[C@](C)(c2sc(Br)cc2F)CS1(=O)=O.C[C@@]1(c2ccccn2)C(N)=N[C@](C)(c2sc(Br)cc2F)CS1(=O)=O.C[C@@]1(c2sc(Br)cc2F)CS(=O)(=O)[C@@](C)(c2cccc(F)c2)C(N)=N1.
What is the InChIKey of (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is KALIRPDHLYTDLH-XCLMDBLISA-N. The full InChI is InChI=1S/2C16H15BrF2N2O2S2.C15H15BrFN3O2S2.C13H18BrClN2O4S2.C11H14BrClN2O2S2.C11H14BrFN2O2S2.C11H15FN2O2S2/c2*1-15(13-11(19)7-12(17)24-13)8-25(22,23)16(2,14(20)21-15)9-4-3-5-10(18)6-9;1-14(12-9(17)7-11(16)23-12)8-24(21,22)15(2,13(18)20-14)10-5-3-4-6-19-10;1-12(10-8(15)4-9(14)22-10)7-23(18,19)13(5-20-2,6-21-3)11(16)17-12;2*1-10(2)9(14)15-11(3,5-19(10,16)17)8-6(13)4-7(12)18-8;1-10(2)9(13)14-11(3,6-18(10,15)16)8-7(12)4-5-17-8/h2*3-7H,8H2,1-2H3,(H2,20,21);3-7H,8H2,1-2H3,(H2,18,20);4H,5-7H2,1-3H3,(H2,16,17);2*4H,5H2,1-3H3,(H2,14,15);4-5H,6H2,1-3H3,(H2,13,14)/t15-,16+;15-,16-;14-,15+;12-;3*11-/m0000000/s1.
What are the key properties of (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 2822.21 g/mol, XLogP of 19.61, 14 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-bromo-3-chlorothiophen-2-yl)-6,6-bis(methoxymethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine;(3S,6R)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S,6S)-3-(5-bromo-3-fluorothiophen-2-yl)-6-(3-fluorophenyl)-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(5-bromo-3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;(3S)-3-(3-fluorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 159077621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).