4-(2-hydroxy-5-nitroanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

C15H12N4O5S — CID 28856180

IUPAC4-(2-hydroxy-5-nitroanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1nc(Nc2cc([N+](=O)[O-])ccc2O)c2c(C)c(C(=O)O)sc2n1
InChIInChI=1S/C15H12N4O5S/c1-6-11-13(16-7(2)17-14(11)25-12(6)15(21)22)18-9-5-8(19(23)24)3-4-10(9)20/h3-5,20H,1-2H3,(H,21,22)(H,16,17,18)
InChIKeySLRWGSSXJZHIFH-UHFFFAOYSA-N
MW360.35 g/mol
LogP3.36
Rot. Bonds4

About 4-(2-hydroxy-5-nitroanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-(2-hydroxy-5-nitroanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 28856180) has the molecular formula C15H12N4O5S and a molecular weight of 360.35 g/mol. Its IUPAC name is 4-(2-hydroxy-5-nitroanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxy-5-nitroanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID28856180
Molecular FormulaC15H12N4O5S
Molecular Weight360.35 g/mol
Exact Mass360.05
IUPAC Name4-(2-hydroxy-5-nitroanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1nc(Nc2cc([N+](=O)[O-])ccc2O)c2c(C)c(C(=O)O)sc2n1
InChIInChI=1S/C15H12N4O5S/c1-6-11-13(16-7(2)17-14(11)25-12(6)15(21)22)18-9-5-8(19(23)24)3-4-10(9)20/h3-5,20H,1-2H3,(H,21,22)(H,16,17,18)
InChIKeySLRWGSSXJZHIFH-UHFFFAOYSA-N
XLogP3.36
TPSA138.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(2-hydroxy-5-nitroanilino)-2,5-dimethylthieno[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

4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855823
4-(2-hydroxy-5-methylanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28856054
methyl 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012472
4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855583
4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28856101
4-(4-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28856079
2,5-dimethyl-4-(quinolin-8-ylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855950
4-(3-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855959
4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4065574
2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-nitrophenol
CID 21012462
ethyl 4-(2-bromo-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28695373
N,2,4,5-tetramethyl-N-[1-(3-nitrophenyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 24674773

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-5-nitroanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(2-hydroxy-5-nitroanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 28856180) is 4-(2-hydroxy-5-nitroanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxy-5-nitroanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(2-hydroxy-5-nitroanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1nc(Nc2cc([N+](=O)[O-])ccc2O)c2c(C)c(C(=O)O)sc2n1.
What is the InChIKey of 4-(2-hydroxy-5-nitroanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is SLRWGSSXJZHIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O5S/c1-6-11-13(16-7(2)17-14(11)25-12(6)15(21)22)18-9-5-8(19(23)24)3-4-10(9)20/h3-5,20H,1-2H3,(H,21,22)(H,16,17,18).
What are the key properties of 4-(2-hydroxy-5-nitroanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-(2-hydroxy-5-nitroanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 360.35 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-5-nitroanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 28856180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).