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

C14H10N4O5S — CID 28855823

IUPAC4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Nc3cc([N+](=O)[O-])ccc3O)c12
InChIInChI=1S/C14H10N4O5S/c1-6-10-12(15-5-16-13(10)24-11(6)14(20)21)17-8-4-7(18(22)23)2-3-9(8)19/h2-5,19H,1H3,(H,20,21)(H,15,16,17)
InChIKeyHCTZTDYPBJJOKC-UHFFFAOYSA-N
MW346.32 g/mol
LogP3.06
Rot. Bonds4

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

4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 28855823) has the molecular formula C14H10N4O5S and a molecular weight of 346.32 g/mol. Its IUPAC name is 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID28855823
Molecular FormulaC14H10N4O5S
Molecular Weight346.32 g/mol
Exact Mass346.04
IUPAC Name4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2ncnc(Nc3cc([N+](=O)[O-])ccc3O)c12
InChIInChI=1S/C14H10N4O5S/c1-6-10-12(15-5-16-13(10)24-11(6)14(20)21)17-8-4-7(18(22)23)2-3-9(8)19/h2-5,19H,1H3,(H,20,21)(H,15,16,17)
InChIKeyHCTZTDYPBJJOKC-UHFFFAOYSA-N
XLogP3.06
TPSA138.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 53.06
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'}

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Related Compounds

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-(2-hydroxy-5-nitroanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28856180
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
4-(2,3-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855419
4-(2-hydroxy-5-methylanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28856054
2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol
CID 21002451
ethyl 4-(2-hydroxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21011468
3-benzyl-N-(2-hydroxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499659
4-[4-(carboxymethyl)anilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855407
4-[2-(1-carboxyethoxy)-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 141309514

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 28855823) is 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2ncnc(Nc3cc([N+](=O)[O-])ccc3O)c12.
What is the InChIKey of 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is HCTZTDYPBJJOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O5S/c1-6-10-12(15-5-16-13(10)24-11(6)14(20)21)17-8-4-7(18(22)23)2-3-9(8)19/h2-5,19H,1H3,(H,20,21)(H,15,16,17).
What are the key properties of 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 346.32 g/mol, XLogP of 3.06, 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)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 28855823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).