5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C15H12N4O4S — CID 28888266

IUPAC5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(N)=O)sc2nc(Cc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c12
InChIInChI=1S/C15H12N4O4S/c1-7-11-14(21)17-10(18-15(11)24-12(7)13(16)20)6-8-2-4-9(5-3-8)19(22)23/h2-5H,6H2,1H3,(H2,16,20)(H,17,18,21)
InChIKeyCHRRFVIRLZGFQK-UHFFFAOYSA-N
MW344.35 g/mol
LogP1.89
Rot. Bonds4

About 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 28888266) has the molecular formula C15H12N4O4S and a molecular weight of 344.35 g/mol. Its IUPAC name is 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID28888266
Molecular FormulaC15H12N4O4S
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC Name5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(N)=O)sc2nc(Cc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c12
InChIInChI=1S/C15H12N4O4S/c1-7-11-14(21)17-10(18-15(11)24-12(7)13(16)20)6-8-2-4-9(5-3-8)19(22)23/h2-5H,6H2,1H3,(H2,16,20)(H,17,18,21)
InChIKeyCHRRFVIRLZGFQK-UHFFFAOYSA-N
XLogP1.89
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 51.89
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'}

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Related Compounds

2-methylpropyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28888247
benzyl 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28888275
6-acetyl-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 2968709
2-(2-bromoethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 93213436
5,6-dimethyl-2-[[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 9116225
2-[(4-hydroxyphenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47019420
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
5-(4-ethylphenyl)-2-[(4-nitrophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888244
2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28889894
2-benzyl-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 27166756
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246
2-(furan-3-ylmethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 68663373

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 28888266) is 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(N)=O)sc2nc(Cc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c12.
What is the InChIKey of 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is CHRRFVIRLZGFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4S/c1-7-11-14(21)17-10(18-15(11)24-12(7)13(16)20)6-8-2-4-9(5-3-8)19(22)23/h2-5H,6H2,1H3,(H2,16,20)(H,17,18,21).
What are the key properties of 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 344.35 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(4-nitrophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 28888266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).