5-methyl-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C18H14N2O3S — CID 71304772

IUPAC5-methyl-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(/C=C/C=C/c3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C18H14N2O3S/c1-11-14-16(21)19-13(20-17(14)24-15(11)18(22)23)10-6-5-9-12-7-3-2-4-8-12/h2-10H,1H3,(H,22,23)(H,19,20,21)/b9-5+,10-6+
InChIKeyQNRTUHHZLZILHT-NXZHAISVSA-N
MW338.39 g/mol
LogP3.72
Rot. Bonds4

About 5-methyl-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

5-methyl-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 71304772) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 5-methyl-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID71304772
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name5-methyl-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(/C=C/C=C/c3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C18H14N2O3S/c1-11-14-16(21)19-13(20-17(14)24-15(11)18(22)23)10-6-5-9-12-7-3-2-4-8-12/h2-10H,1H3,(H,22,23)(H,19,20,21)/b9-5+,10-6+
InChIKeyQNRTUHHZLZILHT-NXZHAISVSA-N
XLogP3.72
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-{4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}benzoic acid
CID 2095906
2-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 6236106
2-[(E)-2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 6217943
2-(4-Hydroxyphenyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3h)-one
CID 136120383
2-{[(2,5-dimethylphenyl)sulfanyl]methyl}-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2121598
ethyl 2-[(2,6-difluorobenzoyl)oxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2408640
2,3,5-Trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 3245705
5-methyl-2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8853383
4-(4-hydroxy-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2-yl)benzoic acid
CID 23911461
2-{[4-(Methoxycarbonyl)benzyl]sulfanyl}-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2144615
2,5-dimethyl-4-oxo-3H,4H-thieno(2,3-d)pyrimidine-6-carboxylic acid
CID 714490
ethyl 5-methyl-4-oxo-2-(phenylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2398123

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 71304772) is 5-methyl-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2nc(/C=C/C=C/c3ccccc3)[nH]c(=O)c12.
What is the InChIKey of 5-methyl-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is QNRTUHHZLZILHT-NXZHAISVSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-11-14-16(21)19-13(20-17(14)24-15(11)18(22)23)10-6-5-9-12-7-3-2-4-8-12/h2-10H,1H3,(H,22,23)(H,19,20,21)/b9-5+,10-6+.
What are the key properties of 5-methyl-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 338.39 g/mol, XLogP of 3.72, 4 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-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 71304772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).