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

C23H26N2O4S — CID 1404934

IUPAC(4-methylcyclohexyl) 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCOc1ccc(-c2csc3ncn(CC(=O)OC4CCC(C)CC4)c(=O)c23)cc1
InChIInChI=1S/C23H26N2O4S/c1-3-28-17-10-6-16(7-11-17)19-13-30-22-21(19)23(27)25(14-24-22)12-20(26)29-18-8-4-15(2)5-9-18/h6-7,10-11,13-15,18H,3-5,8-9,12H2,1-2H3
InChIKeyTZPHNFFDFHDOAM-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.65
Rot. Bonds6

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

(4-methylcyclohexyl) 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 1404934) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is (4-methylcyclohexyl) 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
PubChem CID1404934
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name(4-methylcyclohexyl) 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCOc1ccc(-c2csc3ncn(CC(=O)OC4CCC(C)CC4)c(=O)c23)cc1
InChIInChI=1S/C23H26N2O4S/c1-3-28-17-10-6-16(7-11-17)19-13-30-22-21(19)23(27)25(14-24-22)12-20(26)29-18-8-4-15(2)5-9-18/h6-7,10-11,13-15,18H,3-5,8-9,12H2,1-2H3
InChIKeyTZPHNFFDFHDOAM-UHFFFAOYSA-N
XLogP4.65
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
The IUPAC name of (4-methylcyclohexyl) 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate (CID 1404934) is (4-methylcyclohexyl) 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for (4-methylcyclohexyl) 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
The canonical SMILES for (4-methylcyclohexyl) 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate is CCOc1ccc(-c2csc3ncn(CC(=O)OC4CCC(C)CC4)c(=O)c23)cc1.
What is the InChIKey of (4-methylcyclohexyl) 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
The InChIKey is TZPHNFFDFHDOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-3-28-17-10-6-16(7-11-17)19-13-30-22-21(19)23(27)25(14-24-22)12-20(26)29-18-8-4-15(2)5-9-18/h6-7,10-11,13-15,18H,3-5,8-9,12H2,1-2H3.
What are the key properties of (4-methylcyclohexyl) 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate?
(4-methylcyclohexyl) 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 426.54 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 2-[5-(4-ethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 1404934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).