[(1S)-2-oxocyclohexyl] 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate

C21H20N2O4S — CID 7984407

IUPAC[(1S)-2-oxocyclohexyl] 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCc1ccc(-c2csc3ncn(CC(=O)O[C@H]4CCCCC4=O)c(=O)c23)cc1
InChIInChI=1S/C21H20N2O4S/c1-13-6-8-14(9-7-13)15-11-28-20-19(15)21(26)23(12-22-20)10-18(25)27-17-5-3-2-4-16(17)24/h6-9,11-12,17H,2-5,10H2,1H3/t17-/m0/s1
InChIKeyXIJORSCSUBVWKU-KRWDZBQOSA-N
MW396.47 g/mol
LogP3.49
Rot. Bonds4

About [(1S)-2-oxocyclohexyl] 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate

[(1S)-2-oxocyclohexyl] 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 7984407) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [(1S)-2-oxocyclohexyl] 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Name[(1S)-2-oxocyclohexyl] 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
PubChem CID7984407
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[(1S)-2-oxocyclohexyl] 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCc1ccc(-c2csc3ncn(CC(=O)O[C@H]4CCCCC4=O)c(=O)c23)cc1
InChIInChI=1S/C21H20N2O4S/c1-13-6-8-14(9-7-13)15-11-28-20-19(15)21(26)23(12-22-20)10-18(25)27-17-5-3-2-4-16(17)24/h6-9,11-12,17H,2-5,10H2,1H3/t17-/m0/s1
InChIKeyXIJORSCSUBVWKU-KRWDZBQOSA-N
XLogP3.49
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S)-2-oxocyclohexyl] 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate with MolForge

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Related Compounds

(3-methylcyclohexyl) 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 44641747
cyclopentyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 1404961
cyclohexyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 1075278
N-cycloheptyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7875432
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-di(propan-2-yl)acetamide
CID 7875461
(4-methylcyclohexyl) 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 1404934
butyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7629225
3-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 8573311
[(1R,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7747486
[(1S,3R)-3-methylcyclohexyl] 2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7747484
N-cycloheptyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27646902
5-(4-methylphenyl)-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 46662088

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxocyclohexyl] 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
The IUPAC name of [(1S)-2-oxocyclohexyl] 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate (CID 7984407) is [(1S)-2-oxocyclohexyl] 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for [(1S)-2-oxocyclohexyl] 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
The canonical SMILES for [(1S)-2-oxocyclohexyl] 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate is Cc1ccc(-c2csc3ncn(CC(=O)O[C@H]4CCCCC4=O)c(=O)c23)cc1.
What is the InChIKey of [(1S)-2-oxocyclohexyl] 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
The InChIKey is XIJORSCSUBVWKU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-13-6-8-14(9-7-13)15-11-28-20-19(15)21(26)23(12-22-20)10-18(25)27-17-5-3-2-4-16(17)24/h6-9,11-12,17H,2-5,10H2,1H3/t17-/m0/s1.
What are the key properties of [(1S)-2-oxocyclohexyl] 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
[(1S)-2-oxocyclohexyl] 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 396.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxocyclohexyl] 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 7984407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).