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

C13H14N2O3S — CID 82058889

IUPAC4-oxo-3-prop-2-enyl-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
SMILESC=CCn1c(CCC)nc2scc(C(=O)O)c2c1=O
InChIInChI=1S/C13H14N2O3S/c1-3-5-9-14-11-10(8(7-19-11)13(17)18)12(16)15(9)6-4-2/h4,7H,2-3,5-6H2,1H3,(H,17,18)
InChIKeyBDAXKCCKPIUMNW-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.29
Rot. Bonds5

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

4-oxo-3-prop-2-enyl-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 82058889) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-oxo-3-prop-2-enyl-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-prop-2-enyl-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID82058889
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name4-oxo-3-prop-2-enyl-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
SMILESC=CCn1c(CCC)nc2scc(C(=O)O)c2c1=O
InChIInChI=1S/C13H14N2O3S/c1-3-5-9-14-11-10(8(7-19-11)13(17)18)12(16)15(9)6-4-2/h4,7H,2-3,5-6H2,1H3,(H,17,18)
InChIKeyBDAXKCCKPIUMNW-UHFFFAOYSA-N
XLogP2.29
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(carboxymethyl)-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058888
3-butyl-4-oxo-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058891
2-ethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058874
3-(2-carboxyethyl)-2-methyl-4-oxothieno[2,3-d]pyrimidine-5-carboxylic acid
CID 82058839
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
3-[(4-bromophenyl)methyl]-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidine-5-carboxylic acid
CID 110311837
2-[5-(3-methoxyphenyl)-4-oxo-2-propylthieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28898919
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4271002
ethyl (Z,2Z)-4-amino-6-(5-buta-1,3-dien-2-yl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-ethylidene-3-methyl-5-oxohex-3-enoate
CID 143287253
methyl 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 4654849
(2S)-N-ethyl-2-(4-oxo-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 8601104

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-prop-2-enyl-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-oxo-3-prop-2-enyl-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid (CID 82058889) is 4-oxo-3-prop-2-enyl-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-oxo-3-prop-2-enyl-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-oxo-3-prop-2-enyl-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid is C=CCn1c(CCC)nc2scc(C(=O)O)c2c1=O.
What is the InChIKey of 4-oxo-3-prop-2-enyl-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is BDAXKCCKPIUMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-3-5-9-14-11-10(8(7-19-11)13(17)18)12(16)15(9)6-4-2/h4,7H,2-3,5-6H2,1H3,(H,17,18).
What are the key properties of 4-oxo-3-prop-2-enyl-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid?
4-oxo-3-prop-2-enyl-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-prop-2-enyl-2-propylthieno[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82058889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).