3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid

C12H12N2O5S — CID 82058888

IUPAC3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
SMILESCCCc1nc2scc(C(=O)O)c2c(=O)n1CC(=O)O
InChIInChI=1S/C12H12N2O5S/c1-2-3-7-13-10-9(6(5-20-10)12(18)19)11(17)14(7)4-8(15)16/h5H,2-4H2,1H3,(H,15,16)(H,18,19)
InChIKeyKMMSYWDYPSEDIA-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.19
Rot. Bonds5

About 3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid

3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 82058888) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID82058888
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
SMILESCCCc1nc2scc(C(=O)O)c2c(=O)n1CC(=O)O
InChIInChI=1S/C12H12N2O5S/c1-2-3-7-13-10-9(6(5-20-10)12(18)19)11(17)14(7)4-8(15)16/h5H,2-4H2,1H3,(H,15,16)(H,18,19)
InChIKeyKMMSYWDYPSEDIA-UHFFFAOYSA-N
XLogP1.19
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058891
4-oxo-3-prop-2-enyl-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058889
2-[5-(4-methylphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898850
2-[5-(3-methoxyphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898919
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
2-(2-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 2513473
3-methyl-2-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058901
2-[5-(4-chloro-3-methylphenyl)-2-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898789
2-[2-ethyl-5-(3-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898786
2-(2-ethyl-6-methyl-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898774
3-[(4-bromophenyl)methyl]-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 110311837

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid (CID 82058888) is 3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid is CCCc1nc2scc(C(=O)O)c2c(=O)n1CC(=O)O.
What is the InChIKey of 3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is KMMSYWDYPSEDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c1-2-3-7-13-10-9(6(5-20-10)12(18)19)11(17)14(7)4-8(15)16/h5H,2-4H2,1H3,(H,15,16)(H,18,19).
What are the key properties of 3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid?
3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 296.30 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82058888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).