(2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide

C21H29N3O2S2 — CID 11933237

IUPAC(2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
SMILESC[C@H]1CCc2c(sc3nc(S[C@H](C)C(=O)N[C@@H]4CCCC[C@@H]4C)[nH]c(=O)c23)C1
InChIInChI=1S/C21H29N3O2S2/c1-11-8-9-14-16(10-11)28-20-17(14)19(26)23-21(24-20)27-13(3)18(25)22-15-7-5-4-6-12(15)2/h11-13,15H,4-10H2,1-3H3,(H,22,25)(H,23,24,26)/t11-,12-,13+,15+/m0/s1
InChIKeyWBSKCASLDNIMKK-RMRHIDDWSA-N
MW419.62 g/mol
LogP4.28
Rot. Bonds4

About (2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide

(2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 11933237) has the molecular formula C21H29N3O2S2 and a molecular weight of 419.62 g/mol. Its IUPAC name is (2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
PubChem CID11933237
Molecular FormulaC21H29N3O2S2
Molecular Weight419.62 g/mol
Exact Mass419.17
IUPAC Name(2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
SMILESC[C@H]1CCc2c(sc3nc(S[C@H](C)C(=O)N[C@@H]4CCCC[C@@H]4C)[nH]c(=O)c23)C1
InChIInChI=1S/C21H29N3O2S2/c1-11-8-9-14-16(10-11)28-20-17(14)19(26)23-21(24-20)27-13(3)18(25)22-15-7-5-4-6-12(15)2/h11-13,15H,4-10H2,1-3H3,(H,22,25)(H,23,24,26)/t11-,12-,13+,15+/m0/s1
InChIKeyWBSKCASLDNIMKK-RMRHIDDWSA-N
XLogP4.28
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.62
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide 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

(2R)-N-cyclopentyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7240595
(2R)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 8783897
N-(2,6-diethylphenyl)-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 23409921
N-cyclopentyl-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1460126
(7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40781328
N-[(2R)-butan-2-yl]-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7575563
(2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 41176301
N-ethyl-2-[(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 17399638
7-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3153405
N-methyl-N-(4-methylcyclohexyl)-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8784030
2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 8783872
N,N-dimethyl-2-[[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8783893

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (CID 11933237) is (2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is C[C@H]1CCc2c(sc3nc(S[C@H](C)C(=O)N[C@@H]4CCCC[C@@H]4C)[nH]c(=O)c23)C1.
What is the InChIKey of (2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The InChIKey is WBSKCASLDNIMKK-RMRHIDDWSA-N. The full InChI is InChI=1S/C21H29N3O2S2/c1-11-8-9-14-16(10-11)28-20-17(14)19(26)23-21(24-20)27-13(3)18(25)22-15-7-5-4-6-12(15)2/h11-13,15H,4-10H2,1-3H3,(H,22,25)(H,23,24,26)/t11-,12-,13+,15+/m0/s1.
What are the key properties of (2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
(2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 419.62 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R,2S)-2-methylcyclohexyl]-2-[[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 11933237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).