ethyl 2-butyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C14H18N2O3S — CID 69070903

IUPACethyl 2-butyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1
InChIInChI=1S/C14H18N2O3S/c1-4-6-7-9-15-12(17)10-8(3)11(14(18)19-5-2)20-13(10)16-9/h4-7H2,1-3H3,(H,15,16,17)
InChIKeyLYGSYFLWDBKUKR-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.81
Rot. Bonds5

About ethyl 2-butyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-butyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 69070903) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is ethyl 2-butyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID69070903
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Nameethyl 2-butyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCCc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1
InChIInChI=1S/C14H18N2O3S/c1-4-6-7-9-15-12(17)10-8(3)11(14(18)19-5-2)20-13(10)16-9/h4-7H2,1-3H3,(H,15,16,17)
InChIKeyLYGSYFLWDBKUKR-UHFFFAOYSA-N
XLogP2.81
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 731240
Methyl 3-amino-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 722597
Ethyl 3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxylate
CID 785253
Methyl 3-amino-2-{[1-(butylcarbamoyl)propyl]sulfanyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-D]pyrimidine-6-carboxylate
CID 4420121
2-(diethylamino)-5-methyl-4-oxo-4H-thieno[2,3-d][1,3]oxazine-6-carboxamide
CID 10636536
Ethyl 1,4-dihydro-2,5-dimethyl-4-oxothieno(2,3-d)pyrimidine-6-carboxylate
CID 336248
5-Methyl-4-oxo-3,4-dihydro-thieno[2,3-d]pyrimidine-6-carboxylic acid isopropyl ester
CID 733576
Cyclohexyl 5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 735016
Isopropyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 1178160
Ethyl 3-[2-(diethylamino)-2-oxoethyl]-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 1689084
Ethyl 3-[2-(butylamino)-2-oxoethyl]-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate
CID 1689085
2-(2-ethoxy-2-oxoethyl)sulfanyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2144617

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-butyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 69070903) is ethyl 2-butyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-butyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-butyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCCCc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1.
What is the InChIKey of ethyl 2-butyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is LYGSYFLWDBKUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-4-6-7-9-15-12(17)10-8(3)11(14(18)19-5-2)20-13(10)16-9/h4-7H2,1-3H3,(H,15,16,17).
What are the key properties of ethyl 2-butyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-butyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 294.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 69070903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).