(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine

C39H65Br2N7O11S4 — CID 158180903

IUPAC(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(CC)CC.CN1C(N)=N[C@](C)(c2cc(Br)cs2)CS1(=O)=O.CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(Br)cs2)CS1(=O)=O
InChIInChI=1S/C14H20BrN3O4S2.C10H18O5.C9H12BrN3O2S2.C6H15N/c1-13(2,3)22-12(19)16-11-17-14(4,8-24(20,21)18(11)5)10-6-9(15)7-23-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(7-3-6(10)4-16-7)5-17(14,15)13(2)8(11)12-9;1-4-7(5-2)6-3/h6-7H,8H2,1-5H3,(H,16,17,19);1-6H3;3-4H,5H2,1-2H3,(H2,11,12);4-6H2,1-3H3/t14-;;9-;/m0.0./s1
InChIKeyFYOQSULXWLDOAM-KIIBVGEGSA-N
MW1096.06 g/mol
LogP8.42
Rot. Bonds5

About (5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine

(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine (PubChem CID 158180903) has the molecular formula C39H65Br2N7O11S4 and a molecular weight of 1096.06 g/mol. Its IUPAC name is (5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine.

Molecular Properties

Compound Name(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine
PubChem CID158180903
Molecular FormulaC39H65Br2N7O11S4
Molecular Weight1096.06 g/mol
Exact Mass1093.20
IUPAC Name(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(CC)CC.CN1C(N)=N[C@](C)(c2cc(Br)cs2)CS1(=O)=O.CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(Br)cs2)CS1(=O)=O
InChIInChI=1S/C14H20BrN3O4S2.C10H18O5.C9H12BrN3O2S2.C6H15N/c1-13(2,3)22-12(19)16-11-17-14(4,8-24(20,21)18(11)5)10-6-9(15)7-23-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(7-3-6(10)4-16-7)5-17(14,15)13(2)8(11)12-9;1-4-7(5-2)6-3/h6-7H,8H2,1-5H3,(H,16,17,19);1-6H3;3-4H,5H2,1-2H3,(H2,11,12);4-6H2,1-3H3/t14-;;9-;/m0.0./s1
InChIKeyFYOQSULXWLDOAM-KIIBVGEGSA-N
XLogP8.42
TPSA228.90 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.06
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine 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

(5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6S)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S,6R)-5-(4-bromothiophen-2-yl)-2,5,6-trimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;dichloromethane;molecular hydrogen;hydroiodide
CID 158415236
3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]-5-fluorobenzonitrile;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5S)-5-[4-(3-cyano-5-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(3-cyano-5-fluorophenyl)boronic acid;1,1-dichloroethane
CID 159345102
tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 159609643
tert-butyl N-[(5S)-5-(5-acetyl-3-chlorothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 118406526
tert-butyl N-[(5S)-5-(5-formyl-3-methylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 149145132
tert-butyl N-[(3S)-5-bromo-2'-methyl-1',1'-dioxospiro[2H-1-benzofuran-3,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate
CID 122535445
tert-butyl N-[(5S)-5-(3-chloro-5-formylthiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 118406531
tert-butyl N-[2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 77411659
tert-butyl N-[(5S)-5-(3-chloro-5-isocyanothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 123962560
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;ethanol
CID 161314014
tert-butyl N-[(5R)-5-(2,3-difluoro-5-methoxyphenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 154601265
tert-butyl N-[(5S)-5-(7-bromo-3-chlorothieno[2,3-c]pyridin-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 118424744

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine?
The IUPAC name of (5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine (CID 158180903) is (5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine.
What is the SMILES notation for (5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine?
The canonical SMILES for (5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(CC)CC.CN1C(N)=N[C@](C)(c2cc(Br)cs2)CS1(=O)=O.CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(Br)cs2)CS1(=O)=O.
What is the InChIKey of (5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine?
The InChIKey is FYOQSULXWLDOAM-KIIBVGEGSA-N. The full InChI is InChI=1S/C14H20BrN3O4S2.C10H18O5.C9H12BrN3O2S2.C6H15N/c1-13(2,3)22-12(19)16-11-17-14(4,8-24(20,21)18(11)5)10-6-9(15)7-23-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(7-3-6(10)4-16-7)5-17(14,15)13(2)8(11)12-9;1-4-7(5-2)6-3/h6-7H,8H2,1-5H3,(H,16,17,19);1-6H3;3-4H,5H2,1-2H3,(H2,11,12);4-6H2,1-3H3/t14-;;9-;/m0.0./s1.
What are the key properties of (5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine?
(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine has a molecular weight of 1096.06 g/mol, XLogP of 8.42, 5 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;tert-butyl N-[(5S)-5-(4-bromothiophen-2-yl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine is sourced from PubChem (CID 158180903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).