5-methyl-4-oxo-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C16H12N2O3S — CID 8602132

IUPAC5-methyl-4-oxo-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(/C=C/c3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C16H12N2O3S/c1-9-12-14(19)17-11(8-7-10-5-3-2-4-6-10)18-15(12)22-13(9)16(20)21/h2-8H,1H3,(H,20,21)(H,17,18,19)/b8-7+
InChIKeyRQDHZQHMHGVOQK-BQYQJAHWSA-N
MW312.35 g/mol
LogP3.16
Rot. Bonds3

About 5-methyl-4-oxo-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

5-methyl-4-oxo-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 8602132) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 5-methyl-4-oxo-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxo-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID8602132
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name5-methyl-4-oxo-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(/C=C/c3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C16H12N2O3S/c1-9-12-14(19)17-11(8-7-10-5-3-2-4-6-10)18-15(12)22-13(9)16(20)21/h2-8H,1H3,(H,20,21)(H,17,18,19)/b8-7+
InChIKeyRQDHZQHMHGVOQK-BQYQJAHWSA-N
XLogP3.16
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-4-oxo-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 8602132) is 5-methyl-4-oxo-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-4-oxo-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxo-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2nc(/C=C/c3ccccc3)[nH]c(=O)c12.
What is the InChIKey of 5-methyl-4-oxo-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is RQDHZQHMHGVOQK-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H12N2O3S/c1-9-12-14(19)17-11(8-7-10-5-3-2-4-6-10)18-15(12)22-13(9)16(20)21/h2-8H,1H3,(H,20,21)(H,17,18,19)/b8-7+.
What are the key properties of 5-methyl-4-oxo-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-4-oxo-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 312.35 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxo-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 8602132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).