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

C22H22N2O5S — CID 23410981

IUPACbenzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)sc2ncn(CC(=O)OC3CCCC3)c(=O)c12
InChIInChI=1S/C22H22N2O5S/c1-14-18-20(30-19(14)22(27)28-12-15-7-3-2-4-8-15)23-13-24(21(18)26)11-17(25)29-16-9-5-6-10-16/h2-4,7-8,13,16H,5-6,9-12H2,1H3
InChIKeyMMGQYEWJHDQLOU-UHFFFAOYSA-N
MW426.49 g/mol
LogP3.61
Rot. Bonds6

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

benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23410981) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID23410981
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Namebenzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2)sc2ncn(CC(=O)OC3CCCC3)c(=O)c12
InChIInChI=1S/C22H22N2O5S/c1-14-18-20(30-19(14)22(27)28-12-15-7-3-2-4-8-15)23-13-24(21(18)26)11-17(25)29-16-9-5-6-10-16/h2-4,7-8,13,16H,5-6,9-12H2,1H3
InChIKeyMMGQYEWJHDQLOU-UHFFFAOYSA-N
XLogP3.61
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 3-(2-cyclohexyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404596
benzyl 3-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40874095
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
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
cyclohexyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 1404979
cyclohexyl 3-[2-(azepan-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40865448
benzyl 5-methyl-4-oxo-3-[2-oxo-2-(4-propoxycarbonylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 40883516
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
ethyl 3-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 18076346

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 23410981) is benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCc2ccccc2)sc2ncn(CC(=O)OC3CCCC3)c(=O)c12.
What is the InChIKey of benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MMGQYEWJHDQLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-14-18-20(30-19(14)22(27)28-12-15-7-3-2-4-8-15)23-13-24(21(18)26)11-17(25)29-16-9-5-6-10-16/h2-4,7-8,13,16H,5-6,9-12H2,1H3.
What are the key properties of benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-cyclopentyloxy-2-oxoethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23410981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).