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

C17H13N3O5S — CID 8853383

IUPAC5-methyl-2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1ccc(/C=C/c2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O5S/c1-8-3-4-10(7-11(8)20(24)25)5-6-12-18-15(21)13-9(2)14(17(22)23)26-16(13)19-12/h3-7H,1-2H3,(H,22,23)(H,18,19,21)/b6-5+
InChIKeyLEPNVICBLWVZKF-AATRIKPKSA-N
MW371.37 g/mol
LogP3.38
Rot. Bonds4

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

5-methyl-2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 8853383) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is 5-methyl-2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID8853383
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC Name5-methyl-2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1ccc(/C=C/c2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13N3O5S/c1-8-3-4-10(7-11(8)20(24)25)5-6-12-18-15(21)13-9(2)14(17(22)23)26-16(13)19-12/h3-7H,1-2H3,(H,22,23)(H,18,19,21)/b6-5+
InChIKeyLEPNVICBLWVZKF-AATRIKPKSA-N
XLogP3.38
TPSA126.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-methyl-2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 6217943
4-[(E)-2-(7-nitro-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)ethenyl]benzoic acid
CID 155563446
5-Methyl-4-oxo-2-((2-oxo-2-((2-(trifluoromethyl)phenyl)amino)ethyl)thio)-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 2141790
5-methyl-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 57821214
5-methyl-4-oxo-2-[(E)-2-phenylethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602132
5-methyl-4-oxo-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 71304772
2-[(E)-2-(3-carbamoylphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 71304774
5-methyl-4-oxo-2-[(E)-2-(6-oxo-1H-pyridin-2-yl)ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 71604402
2-[(E)-2-(3-aminophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 71627353
2-[2-(3-fluorophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 4843359
5-methyl-4-oxo-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 8602162
5-methyl-4-oxo-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602163

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 8853383) is 5-methyl-2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1ccc(/C=C/c2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is LEPNVICBLWVZKF-AATRIKPKSA-N. The full InChI is InChI=1S/C17H13N3O5S/c1-8-3-4-10(7-11(8)20(24)25)5-6-12-18-15(21)13-9(2)14(17(22)23)26-16(13)19-12/h3-7H,1-2H3,(H,22,23)(H,18,19,21)/b6-5+.
What are the key properties of 5-methyl-2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
5-methyl-2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 371.37 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 8853383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).