ethyl 2-[(1S)-1-(cyclopentanecarbonyloxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C18H22N2O5S — CID 7932820

IUPACethyl 2-[(1S)-1-(cyclopentanecarbonyloxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc([C@H](C)OC(=O)C3CCCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H22N2O5S/c1-4-24-18(23)13-9(2)12-15(21)19-14(20-16(12)26-13)10(3)25-17(22)11-7-5-6-8-11/h10-11H,4-8H2,1-3H3,(H,19,20,21)/t10-/m0/s1
InChIKeyCUSSBQCOPXOSSW-JTQLQIEISA-N
MW378.45 g/mol
LogP3.26
Rot. Bonds5

About ethyl 2-[(1S)-1-(cyclopentanecarbonyloxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[(1S)-1-(cyclopentanecarbonyloxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 7932820) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl 2-[(1S)-1-(cyclopentanecarbonyloxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1S)-1-(cyclopentanecarbonyloxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID7932820
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Nameethyl 2-[(1S)-1-(cyclopentanecarbonyloxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc([C@H](C)OC(=O)C3CCCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H22N2O5S/c1-4-24-18(23)13-9(2)12-15(21)19-14(20-16(12)26-13)10(3)25-17(22)11-7-5-6-8-11/h10-11H,4-8H2,1-3H3,(H,19,20,21)/t10-/m0/s1
InChIKeyCUSSBQCOPXOSSW-JTQLQIEISA-N
XLogP3.26
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-methyl-2-[(1S)-1-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 11911050
ethyl 2-[(1R)-1-(2-methoxyacetyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7649363
cycloheptyl-[(1S)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium
CID 8853346
ethyl 2-[(1R)-1-(3,5-dimethylbenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7932891
ethyl 2-[(1S)-1-(4-methoxybenzoyl)oxyethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7374659
ethyl 5-methyl-2-[(1S)-1-(2-methylbenzoyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7247427
ethyl 5-methyl-2-[1-(3-methylthiophene-2-carbonyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 18777666
ethyl 5-methyl-2-[(1R)-1-(2-methylbenzoyl)oxyethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7247426
ethyl 5-methyl-4-oxo-2-[(1R)-1-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 40794851
ethyl 5-methyl-4-oxo-2-[(1S)-1-(pyrazine-2-carbonyloxy)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7648059
ethyl 2-[(1R)-1-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 11930090
ethyl 5-methyl-4-oxo-2-[(1S)-1-(2-phenoxyacetyl)oxyethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7932740

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-1-(cyclopentanecarbonyloxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(1S)-1-(cyclopentanecarbonyloxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 7932820) is ethyl 2-[(1S)-1-(cyclopentanecarbonyloxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(1S)-1-(cyclopentanecarbonyloxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(1S)-1-(cyclopentanecarbonyloxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc([C@H](C)OC(=O)C3CCCC3)[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 2-[(1S)-1-(cyclopentanecarbonyloxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is CUSSBQCOPXOSSW-JTQLQIEISA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-4-24-18(23)13-9(2)12-15(21)19-14(20-16(12)26-13)10(3)25-17(22)11-7-5-6-8-11/h10-11H,4-8H2,1-3H3,(H,19,20,21)/t10-/m0/s1.
What are the key properties of ethyl 2-[(1S)-1-(cyclopentanecarbonyloxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[(1S)-1-(cyclopentanecarbonyloxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-1-(cyclopentanecarbonyloxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 7932820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).