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

C19H24N2O3S2 — CID 7576197

IUPAC[(1S,3R)-3-methylcyclohexyl] 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESC[C@@H]1CCC[C@H](OC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)C1
InChIInChI=1S/C19H24N2O3S2/c1-11-5-4-6-12(9-11)24-15(22)10-25-19-20-17(23)16-13-7-2-3-8-14(13)26-18(16)21-19/h11-12H,2-10H2,1H3,(H,20,21,23)/t11-,12+/m1/s1
InChIKeyUNPIUZHKXRWYNF-NEPJUHHUSA-N
MW392.55 g/mol
LogP4.08
Rot. Bonds4

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

[(1S,3R)-3-methylcyclohexyl] 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 7576197) has the molecular formula C19H24N2O3S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is [(1S,3R)-3-methylcyclohexyl] 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[(1S,3R)-3-methylcyclohexyl] 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
PubChem CID7576197
Molecular FormulaC19H24N2O3S2
Molecular Weight392.55 g/mol
Exact Mass392.12
IUPAC Name[(1S,3R)-3-methylcyclohexyl] 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
SMILESC[C@@H]1CCC[C@H](OC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)C1
InChIInChI=1S/C19H24N2O3S2/c1-11-5-4-6-12(9-11)24-15(22)10-25-19-20-17(23)16-13-7-2-3-8-14(13)26-18(16)21-19/h11-12H,2-10H2,1H3,(H,20,21,23)/t11-,12+/m1/s1
InChIKeyUNPIUZHKXRWYNF-NEPJUHHUSA-N
XLogP4.08
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 880416
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1460074
N-cyclopropyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3672134
(3-methylcyclohexyl) 2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 44641754
[(1S,3S)-3-methylcyclohexyl] 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 7747531
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27161022
(7R)-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391272
cyclohexyl 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 1460237
10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3394260
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-butyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3970902
N-[[(2S)-oxolan-2-yl]methyl]-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 41073544

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-methylcyclohexyl] 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of [(1S,3R)-3-methylcyclohexyl] 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate (CID 7576197) is [(1S,3R)-3-methylcyclohexyl] 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for [(1S,3R)-3-methylcyclohexyl] 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for [(1S,3R)-3-methylcyclohexyl] 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate is C[C@@H]1CCC[C@H](OC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)C1.
What is the InChIKey of [(1S,3R)-3-methylcyclohexyl] 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is UNPIUZHKXRWYNF-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H24N2O3S2/c1-11-5-4-6-12(9-11)24-15(22)10-25-19-20-17(23)16-13-7-2-3-8-14(13)26-18(16)21-19/h11-12H,2-10H2,1H3,(H,20,21,23)/t11-,12+/m1/s1.
What are the key properties of [(1S,3R)-3-methylcyclohexyl] 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate?
[(1S,3R)-3-methylcyclohexyl] 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 392.55 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-methylcyclohexyl] 2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 7576197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).