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

C15H12N4O5S — CID 21012472

IUPACmethyl 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3cc([N+](=O)[O-])ccc3O)c2c1C
InChIInChI=1S/C15H12N4O5S/c1-7-11-13(16-6-17-14(11)25-12(7)15(21)24-2)18-9-5-8(19(22)23)3-4-10(9)20/h3-6,20H,1-2H3,(H,16,17,18)
InChIKeyBUPZETFEULYRJP-UHFFFAOYSA-N
MW360.35 g/mol
LogP3.14
Rot. Bonds4

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

methyl 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 21012472) has the molecular formula C15H12N4O5S and a molecular weight of 360.35 g/mol. Its IUPAC name is methyl 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID21012472
Molecular FormulaC15H12N4O5S
Molecular Weight360.35 g/mol
Exact Mass360.05
IUPAC Namemethyl 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2ncnc(Nc3cc([N+](=O)[O-])ccc3O)c2c1C
InChIInChI=1S/C15H12N4O5S/c1-7-11-13(16-6-17-14(11)25-12(7)15(21)24-2)18-9-5-8(19(22)23)3-4-10(9)20/h3-6,20H,1-2H3,(H,16,17,18)
InChIKeyBUPZETFEULYRJP-UHFFFAOYSA-N
XLogP3.14
TPSA127.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855823
4-(2-methoxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855583
ethyl 4-(2-bromo-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28695373
2-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]-4-nitrophenol
CID 21012462
4-(2-hydroxy-5-nitroanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28856180
methyl 4-(4-fluoro-2-methoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 58413295
methyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 21011133
methyl 4-(4-chloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998710
2-[(6-methylquinazolin-4-yl)amino]-4-nitrophenol
CID 21002451
propan-2-yl 4-(4-hydroxy-2-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21010232
ethyl 4-[[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 26471225
methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123463786

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 21012472) is methyl 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2ncnc(Nc3cc([N+](=O)[O-])ccc3O)c2c1C.
What is the InChIKey of methyl 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is BUPZETFEULYRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O5S/c1-7-11-13(16-6-17-14(11)25-12(7)15(21)24-2)18-9-5-8(19(22)23)3-4-10(9)20/h3-6,20H,1-2H3,(H,16,17,18).
What are the key properties of methyl 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 360.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxy-5-nitroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 21012472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).