3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid

C14H18N2O3S — CID 82058891

IUPAC3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
SMILESCCCCn1c(CCC)nc2scc(C(=O)O)c2c1=O
InChIInChI=1S/C14H18N2O3S/c1-3-5-7-16-10(6-4-2)15-12-11(13(16)17)9(8-20-12)14(18)19/h8H,3-7H2,1-2H3,(H,18,19)
InChIKeyASNLXIIQCIMYFO-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.91
Rot. Bonds6

About 3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid

3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 82058891) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID82058891
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
SMILESCCCCn1c(CCC)nc2scc(C(=O)O)c2c1=O
InChIInChI=1S/C14H18N2O3S/c1-3-5-7-16-10(6-4-2)15-12-11(13(16)17)9(8-20-12)14(18)19/h8H,3-7H2,1-2H3,(H,18,19)
InChIKeyASNLXIIQCIMYFO-UHFFFAOYSA-N
XLogP2.91
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058888
4-oxo-3-prop-2-enyl-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058889
3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058839
2-ethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058874
4-(5,6-dimethyl-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl)butanoic acid
CID 28896745
2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898850
3-methyl-2-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058901
4-[2-ethyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896636
4-(4-oxo-2-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)butanoic acid
CID 28896730
4-[2-benzyl-5-(2,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 110832799
3-[6-methyl-5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900247
4-[2-ethyl-5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoic acid
CID 28896683

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid (CID 82058891) is 3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid is CCCCn1c(CCC)nc2scc(C(=O)O)c2c1=O.
What is the InChIKey of 3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is ASNLXIIQCIMYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-3-5-7-16-10(6-4-2)15-12-11(13(16)17)9(8-20-12)14(18)19/h8H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid?
3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82058891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).