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

C19H24N2O3S — CID 7747531

IUPAC[(1S,3S)-3-methylcyclohexyl] 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
SMILESC[C@H]1CCC[C@H](OC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)C1
InChIInChI=1S/C19H24N2O3S/c1-12-5-4-6-13(9-12)24-16(22)10-21-11-20-18-17(19(21)23)14-7-2-3-8-15(14)25-18/h11-13H,2-10H2,1H3/t12-,13-/m0/s1
InChIKeyAXXSPRPKTHAZOG-STQMWFEESA-N
MW360.48 g/mol
LogP3.46
Rot. Bonds3

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

[(1S,3S)-3-methylcyclohexyl] 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 7747531) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is [(1S,3S)-3-methylcyclohexyl] 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name[(1S,3S)-3-methylcyclohexyl] 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
PubChem CID7747531
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name[(1S,3S)-3-methylcyclohexyl] 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
SMILESC[C@H]1CCC[C@H](OC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)C1
InChIInChI=1S/C19H24N2O3S/c1-12-5-4-6-13(9-12)24-16(22)10-21-11-20-18-17(19(21)23)14-7-2-3-8-15(14)25-18/h11-13H,2-10H2,1H3/t12-,13-/m0/s1
InChIKeyAXXSPRPKTHAZOG-STQMWFEESA-N
XLogP3.46
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}

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Related Compounds

cyclopentyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 1404943
(4-methylcyclohexyl) 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 1404918
3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18776313
[(1R,3R)-3-methylcyclohexyl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 7747482
methyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate
CID 773007
[(1S,3S)-3-methylcyclohexyl] 2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7747432
[(1R,3R)-3-methylcyclohexyl] 2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7747461
hexyl 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 2076399
(3-methylcyclohexyl) 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 44641747
N-[(1S)-1-cyclopropylethyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 8573592
[(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7747484
[(1R,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7747486

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-methylcyclohexyl] 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of [(1S,3S)-3-methylcyclohexyl] 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate (CID 7747531) is [(1S,3S)-3-methylcyclohexyl] 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for [(1S,3S)-3-methylcyclohexyl] 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for [(1S,3S)-3-methylcyclohexyl] 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate is C[C@H]1CCC[C@H](OC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)C1.
What is the InChIKey of [(1S,3S)-3-methylcyclohexyl] 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is AXXSPRPKTHAZOG-STQMWFEESA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-12-5-4-6-13(9-12)24-16(22)10-21-11-20-18-17(19(21)23)14-7-2-3-8-15(14)25-18/h11-13H,2-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of [(1S,3S)-3-methylcyclohexyl] 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate?
[(1S,3S)-3-methylcyclohexyl] 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 360.48 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-methylcyclohexyl] 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 7747531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).