5-methyl-N-[(7S)-7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]thiophene-2-carboxamide

C17H17N3O2S3 — CID 27521629

IUPAC5-methyl-N-[(7S)-7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]thiophene-2-carboxamide
SMILESCc1ccc(C(=O)Nn2c(=S)[nH]c3sc4c(c3c2=O)CC[C@H](C)C4)s1
InChIInChI=1S/C17H17N3O2S3/c1-8-3-5-10-12(7-8)25-15-13(10)16(22)20(17(23)18-15)19-14(21)11-6-4-9(2)24-11/h4,6,8H,3,5,7H2,1-2H3,(H,18,23)(H,19,21)/t8-/m0/s1
InChIKeyAUKAFKRMMXPSFT-QMMMGPOBSA-N
MW391.54 g/mol
LogP4.00
Rot. Bonds2

About 5-methyl-N-[(7S)-7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]thiophene-2-carboxamide

5-methyl-N-[(7S)-7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]thiophene-2-carboxamide (PubChem CID 27521629) has the molecular formula C17H17N3O2S3 and a molecular weight of 391.54 g/mol. Its IUPAC name is 5-methyl-N-[(7S)-7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(7S)-7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]thiophene-2-carboxamide
PubChem CID27521629
Molecular FormulaC17H17N3O2S3
Molecular Weight391.54 g/mol
Exact Mass391.05
IUPAC Name5-methyl-N-[(7S)-7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]thiophene-2-carboxamide
SMILESCc1ccc(C(=O)Nn2c(=S)[nH]c3sc4c(c3c2=O)CC[C@H](C)C4)s1
InChIInChI=1S/C17H17N3O2S3/c1-8-3-5-10-12(7-8)25-15-13(10)16(22)20(17(23)18-15)19-14(21)11-6-4-9(2)24-11/h4,6,8H,3,5,7H2,1-2H3,(H,18,23)(H,19,21)/t8-/m0/s1
InChIKeyAUKAFKRMMXPSFT-QMMMGPOBSA-N
XLogP4.00
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-methyl-N-[(7S)-7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]thiophene-2-carboxamide 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-(7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3266582
N-(7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-1-benzothiophene-3-carboxamide
CID 3259120
(7R)-3-(4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27518672
3-ethyl-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2928225
3-(2-methoxyethyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3565925
(7S)-7-methyl-3-(2-phenylethyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2437655
3-(3,5-dichloro-4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 17285008
7-methyl-3-(2-phenylethyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3471855
(7R)-7-methyl-3-(2-methylpropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2394851
5-methyl-N-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)thiophene-3-carboxamide
CID 4514009
(7R)-3-[2-(4-fluorophenyl)ethyl]-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2433219
N-(12-oxo-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)pyridine-3-carboxamide
CID 17379232

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(7S)-7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-methyl-N-[(7S)-7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]thiophene-2-carboxamide (CID 27521629) is 5-methyl-N-[(7S)-7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[(7S)-7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-methyl-N-[(7S)-7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]thiophene-2-carboxamide is Cc1ccc(C(=O)Nn2c(=S)[nH]c3sc4c(c3c2=O)CC[C@H](C)C4)s1.
What is the InChIKey of 5-methyl-N-[(7S)-7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]thiophene-2-carboxamide?
The InChIKey is AUKAFKRMMXPSFT-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H17N3O2S3/c1-8-3-5-10-12(7-8)25-15-13(10)16(22)20(17(23)18-15)19-14(21)11-6-4-9(2)24-11/h4,6,8H,3,5,7H2,1-2H3,(H,18,23)(H,19,21)/t8-/m0/s1.
What are the key properties of 5-methyl-N-[(7S)-7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]thiophene-2-carboxamide?
5-methyl-N-[(7S)-7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]thiophene-2-carboxamide has a molecular weight of 391.54 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(7S)-7-methyl-4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 27521629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).