benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C23H24N2O5S — CID 1404596

IUPACbenzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)sc2ncn(CC(=O)OC3CCCCC3)c(=O)c12
InChIInChI=1S/C23H24N2O5S/c1-15-19-21(31-20(15)23(28)29-13-16-8-4-2-5-9-16)24-14-25(22(19)27)12-18(26)30-17-10-6-3-7-11-17/h2,4-5,8-9,14,17H,3,6-7,10-13H2,1H3
InChIKeyIRTZHJXFJNDRQH-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.00
Rot. Bonds6

About benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 1404596) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID1404596
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Namebenzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)sc2ncn(CC(=O)OC3CCCCC3)c(=O)c12
InChIInChI=1S/C23H24N2O5S/c1-15-19-21(31-20(15)23(28)29-13-16-8-4-2-5-9-16)24-14-25(22(19)27)12-18(26)30-17-10-6-3-7-11-17/h2,4-5,8-9,14,17H,3,6-7,10-13H2,1H3
InChIKeyIRTZHJXFJNDRQH-UHFFFAOYSA-N
XLogP4.00
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 23410981
benzyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874095
cyclohexyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404979
benzyl 5-methyl-3-[2-(naphthalen-1-ylamino)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874159
benzyl 3-[2-(3,4-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874211
cyclohexyl 3-[2-(azepan-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40865448
benzyl 3-[2-(2,5-dimethylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874181
benzyl 3-[(2,6-dichlorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874080
benzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 40883516
cyclohexyl 5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1412596
2-phenylethyl 5-methyl-3-[2-(2-methylpropoxy)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404662
ethyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 35986456

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 1404596) is benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCc2ccccc2)sc2ncn(CC(=O)OC3CCCCC3)c(=O)c12.
What is the InChIKey of benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is IRTZHJXFJNDRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-15-19-21(31-20(15)23(28)29-13-16-8-4-2-5-9-16)24-14-25(22(19)27)12-18(26)30-17-10-6-3-7-11-17/h2,4-5,8-9,14,17H,3,6-7,10-13H2,1H3.
What are the key properties of benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 1404596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).