ethyl (7S)-2-(1,3-benzothiazole-6-carbonylamino)-7-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate

C18H16N2O4S3 — CID 39915278

IUPACethyl (7S)-2-(1,3-benzothiazole-6-carbonylamino)-7-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc3ncsc3c2)sc2c1CCC[S@@]2=O
InChIInChI=1S/C18H16N2O4S3/c1-2-24-17(22)14-11-4-3-7-27(23)18(11)26-16(14)20-15(21)10-5-6-12-13(8-10)25-9-19-12/h5-6,8-9H,2-4,7H2,1H3,(H,20,21)/t27-/m0/s1
InChIKeyOHHXBZKINTXCOO-MHZLTWQESA-N
MW420.54 g/mol
LogP3.84
Rot. Bonds4

About ethyl (7S)-2-(1,3-benzothiazole-6-carbonylamino)-7-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate

ethyl (7S)-2-(1,3-benzothiazole-6-carbonylamino)-7-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate (PubChem CID 39915278) has the molecular formula C18H16N2O4S3 and a molecular weight of 420.54 g/mol. Its IUPAC name is ethyl (7S)-2-(1,3-benzothiazole-6-carbonylamino)-7-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-2-(1,3-benzothiazole-6-carbonylamino)-7-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate
PubChem CID39915278
Molecular FormulaC18H16N2O4S3
Molecular Weight420.54 g/mol
Exact Mass420.03
IUPAC Nameethyl (7S)-2-(1,3-benzothiazole-6-carbonylamino)-7-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc3ncsc3c2)sc2c1CCC[S@@]2=O
InChIInChI=1S/C18H16N2O4S3/c1-2-24-17(22)14-11-4-3-7-27(23)18(11)26-16(14)20-15(21)10-5-6-12-13(8-10)25-9-19-12/h5-6,8-9H,2-4,7H2,1H3,(H,20,21)/t27-/m0/s1
InChIKeyOHHXBZKINTXCOO-MHZLTWQESA-N
XLogP3.84
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (7S)-2-(1,3-benzothiazole-6-carbonylamino)-7-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate with MolForge

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Related Compounds

diethyl 2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 5203136
ethyl 6-acetyl-2-(1,3-benzothiazole-6-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4568036
N-[4,5-dimethyl-3-(methylcarbamoyl)thiophen-2-yl]-1,3-benzothiazole-6-carboxamide
CID 7287220
ethyl 2-(1,3-benzothiazole-6-carbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 5048536
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2384138
methyl 2-(1,3-benzothiazole-6-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4231959
ethyl 2-[(4-tert-butylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4152330
ethyl 2-[(3-bromo-4-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4959464
ethyl 2-[(3-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2352160
ethyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7267100
N-(4-methyl-1H-pyrazol-5-yl)-1,3-benzothiazole-6-carboxamide
CID 112691395

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-2-(1,3-benzothiazole-6-carbonylamino)-7-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate?
The IUPAC name of ethyl (7S)-2-(1,3-benzothiazole-6-carbonylamino)-7-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate (CID 39915278) is ethyl (7S)-2-(1,3-benzothiazole-6-carbonylamino)-7-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate.
What is the SMILES notation for ethyl (7S)-2-(1,3-benzothiazole-6-carbonylamino)-7-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate?
The canonical SMILES for ethyl (7S)-2-(1,3-benzothiazole-6-carbonylamino)-7-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc3ncsc3c2)sc2c1CCC[S@@]2=O.
What is the InChIKey of ethyl (7S)-2-(1,3-benzothiazole-6-carbonylamino)-7-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate?
The InChIKey is OHHXBZKINTXCOO-MHZLTWQESA-N. The full InChI is InChI=1S/C18H16N2O4S3/c1-2-24-17(22)14-11-4-3-7-27(23)18(11)26-16(14)20-15(21)10-5-6-12-13(8-10)25-9-19-12/h5-6,8-9H,2-4,7H2,1H3,(H,20,21)/t27-/m0/s1.
What are the key properties of ethyl (7S)-2-(1,3-benzothiazole-6-carbonylamino)-7-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate?
ethyl (7S)-2-(1,3-benzothiazole-6-carbonylamino)-7-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate has a molecular weight of 420.54 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-2-(1,3-benzothiazole-6-carbonylamino)-7-oxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate is sourced from PubChem (CID 39915278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).