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

C20H27N3O2S2 — CID 2710874

IUPACN-[(1R,2R)-2-methylcyclohexyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3
InChIInChI=1S/C20H27N3O2S2/c1-12-7-3-5-9-14(12)21-16(24)11-26-20-22-18-17(19(25)23(20)2)13-8-4-6-10-15(13)27-18/h12,14H,3-11H2,1-2H3,(H,21,24)/t12-,14-/m1/s1
InChIKeyCBJLLKHOLUVGKO-TZMCWYRMSA-N
MW405.59 g/mol
LogP3.66
Rot. Bonds4

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

N-[(1R,2R)-2-methylcyclohexyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 2710874) has the molecular formula C20H27N3O2S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is N-[(1R,2R)-2-methylcyclohexyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-methylcyclohexyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID2710874
Molecular FormulaC20H27N3O2S2
Molecular Weight405.59 g/mol
Exact Mass405.15
IUPAC NameN-[(1R,2R)-2-methylcyclohexyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3
InChIInChI=1S/C20H27N3O2S2/c1-12-7-3-5-9-14(12)21-16(24)11-26-20-22-18-17(19(25)23(20)2)13-8-4-6-10-15(13)27-18/h12,14H,3-11H2,1-2H3,(H,21,24)/t12-,14-/m1/s1
InChIKeyCBJLLKHOLUVGKO-TZMCWYRMSA-N
XLogP3.66
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7428770
N-cyclopropyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2706259
N-[(1S,2R)-2-methylcyclohexyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2435604
N-[(1S,2S)-2-methylcyclohexyl]-2-[(12-oxo-11-prop-2-enyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2435602
2-[[11-(3-methoxypropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 25322553
N-[(1R,2S)-2-methylcyclohexyl]-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2685496
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 2670154
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 3135954
N-(3-methylbutan-2-yl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4811785
N-carbamoyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2491367
3-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4810249
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 6915203

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-methylcyclohexyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(1R,2R)-2-methylcyclohexyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 2710874) is N-[(1R,2R)-2-methylcyclohexyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(1R,2R)-2-methylcyclohexyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(1R,2R)-2-methylcyclohexyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is C[C@@H]1CCCC[C@H]1NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3.
What is the InChIKey of N-[(1R,2R)-2-methylcyclohexyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is CBJLLKHOLUVGKO-TZMCWYRMSA-N. The full InChI is InChI=1S/C20H27N3O2S2/c1-12-7-3-5-9-14(12)21-16(24)11-26-20-22-18-17(19(25)23(20)2)13-8-4-6-10-15(13)27-18/h12,14H,3-11H2,1-2H3,(H,21,24)/t12-,14-/m1/s1.
What are the key properties of N-[(1R,2R)-2-methylcyclohexyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-[(1R,2R)-2-methylcyclohexyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 405.59 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-methylcyclohexyl]-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2710874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).