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

C22H24N2O3S — CID 44641747

IUPAC(3-methylcyclohexyl) 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCc1ccc(-c2csc3ncn(CC(=O)OC4CCCC(C)C4)c(=O)c23)cc1
InChIInChI=1S/C22H24N2O3S/c1-14-6-8-16(9-7-14)18-12-28-21-20(18)22(26)24(13-23-21)11-19(25)27-17-5-3-4-15(2)10-17/h6-9,12-13,15,17H,3-5,10-11H2,1-2H3
InChIKeyXGWWXDCIKFOEKO-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.56
Rot. Bonds4

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

(3-methylcyclohexyl) 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 44641747) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is (3-methylcyclohexyl) 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
PubChem CID44641747
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name(3-methylcyclohexyl) 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCc1ccc(-c2csc3ncn(CC(=O)OC4CCCC(C)C4)c(=O)c23)cc1
InChIInChI=1S/C22H24N2O3S/c1-14-6-8-16(9-7-14)18-12-28-21-20(18)22(26)24(13-23-21)11-19(25)27-17-5-3-4-15(2)10-17/h6-9,12-13,15,17H,3-5,10-11H2,1-2H3
InChIKeyXGWWXDCIKFOEKO-UHFFFAOYSA-N
XLogP4.56
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(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
cyclopentyl 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 1404961
(4-methylcyclohexyl) 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 1404934
cyclohexyl 2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 1075278
[(1S)-2-oxocyclohexyl] 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7984407
[(1R,3R)-3-methylcyclohexyl] 2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 7747482
[(1S,3S)-3-methylcyclohexyl] 2-(6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 7747432
N-cycloheptyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7875432
[(1S,3S)-3-methylcyclohexyl] 2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetate
CID 7747531
butyl 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7629225
2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N,N-di(propan-2-yl)acetamide
CID 7875461

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
The IUPAC name of (3-methylcyclohexyl) 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate (CID 44641747) is (3-methylcyclohexyl) 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for (3-methylcyclohexyl) 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
The canonical SMILES for (3-methylcyclohexyl) 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate is Cc1ccc(-c2csc3ncn(CC(=O)OC4CCCC(C)C4)c(=O)c23)cc1.
What is the InChIKey of (3-methylcyclohexyl) 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
The InChIKey is XGWWXDCIKFOEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-14-6-8-16(9-7-14)18-12-28-21-20(18)22(26)24(13-23-21)11-19(25)27-17-5-3-4-15(2)10-17/h6-9,12-13,15,17H,3-5,10-11H2,1-2H3.
What are the key properties of (3-methylcyclohexyl) 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
(3-methylcyclohexyl) 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 396.51 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 44641747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).