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

C15H12N4O5S — CID 28855583

IUPAC4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])cc1Nc1ncnc2sc(C(=O)O)c(C)c12
InChIInChI=1S/C15H12N4O5S/c1-7-11-13(16-6-17-14(11)25-12(7)15(20)21)18-9-5-8(19(22)23)3-4-10(9)24-2/h3-6H,1-2H3,(H,20,21)(H,16,17,18)
InChIKeyGRRXMPBXNJIJPG-UHFFFAOYSA-N
MW360.35 g/mol
LogP3.36
Rot. Bonds5

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

4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 28855583) has the molecular formula C15H12N4O5S and a molecular weight of 360.35 g/mol. Its IUPAC name is 4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID28855583
Molecular FormulaC15H12N4O5S
Molecular Weight360.35 g/mol
Exact Mass360.05
IUPAC Name4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])cc1Nc1ncnc2sc(C(=O)O)c(C)c12
InChIInChI=1S/C15H12N4O5S/c1-7-11-13(16-6-17-14(11)25-12(7)15(20)21)18-9-5-8(19(22)23)3-4-10(9)24-2/h3-6H,1-2H3,(H,20,21)(H,16,17,18)
InChIKeyGRRXMPBXNJIJPG-UHFFFAOYSA-N
XLogP3.36
TPSA127.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855823
methyl 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012472
5-methyl-4-(3,4,5-trimethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 22582739
N-(2-methoxy-5-nitrophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4155913
2-methoxyethyl 4-(2,5-dimethoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011411
4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855419
4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28856101
3-benzyl-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499603
6,7-dimethoxy-N-(2-methoxy-5-nitrophenyl)quinazolin-4-amine
CID 16876526
4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 141309514
2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-nitrophenol
CID 21012462
4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4065574

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 28855583) is 4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is COc1ccc([N+](=O)[O-])cc1Nc1ncnc2sc(C(=O)O)c(C)c12.
What is the InChIKey of 4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is GRRXMPBXNJIJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O5S/c1-7-11-13(16-6-17-14(11)25-12(7)15(20)21)18-9-5-8(19(22)23)3-4-10(9)24-2/h3-6H,1-2H3,(H,20,21)(H,16,17,18).
What are the key properties of 4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 360.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 28855583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).