3-benzyl-5-methyl-N-(4-methyl-2-nitrophenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C22H18N4O4S — CID 110499722

IUPAC3-benzyl-5-methyl-N-(4-methyl-2-nitrophenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ncn(Cc4ccccc4)c(=O)c3c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H18N4O4S/c1-13-8-9-16(17(10-13)26(29)30)24-20(27)19-14(2)18-21(31-19)23-12-25(22(18)28)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,24,27)
InChIKeyPAHNSWGYBJNWLG-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.28
Rot. Bonds5

About 3-benzyl-5-methyl-N-(4-methyl-2-nitrophenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

3-benzyl-5-methyl-N-(4-methyl-2-nitrophenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 110499722) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is 3-benzyl-5-methyl-N-(4-methyl-2-nitrophenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-5-methyl-N-(4-methyl-2-nitrophenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID110499722
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Name3-benzyl-5-methyl-N-(4-methyl-2-nitrophenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1ccc(NC(=O)c2sc3ncn(Cc4ccccc4)c(=O)c3c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H18N4O4S/c1-13-8-9-16(17(10-13)26(29)30)24-20(27)19-14(2)18-21(31-19)23-12-25(22(18)28)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,24,27)
InChIKeyPAHNSWGYBJNWLG-UHFFFAOYSA-N
XLogP4.28
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-benzyl-N-(2-hydroxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499659
3-benzyl-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499603
3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499565
3-benzyl-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 9122793
N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340
N-(4-methyl-2-nitrophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 35777806
3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 40842387
propan-2-yl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842679
3-[(3-fluorophenyl)methyl]-N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3629716
5-methyl-3-[(4-nitrophenyl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 23411090
3-benzyl-5-methyl-N-(3-methylbutyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110496574
3-benzyl-5-methyl-4-oxo-N-(1-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 110496526

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-N-(4-methyl-2-nitrophenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-benzyl-5-methyl-N-(4-methyl-2-nitrophenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 110499722) is 3-benzyl-5-methyl-N-(4-methyl-2-nitrophenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-benzyl-5-methyl-N-(4-methyl-2-nitrophenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-benzyl-5-methyl-N-(4-methyl-2-nitrophenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1ccc(NC(=O)c2sc3ncn(Cc4ccccc4)c(=O)c3c2C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-benzyl-5-methyl-N-(4-methyl-2-nitrophenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is PAHNSWGYBJNWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-13-8-9-16(17(10-13)26(29)30)24-20(27)19-14(2)18-21(31-19)23-12-25(22(18)28)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,24,27).
What are the key properties of 3-benzyl-5-methyl-N-(4-methyl-2-nitrophenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3-benzyl-5-methyl-N-(4-methyl-2-nitrophenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 434.48 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-N-(4-methyl-2-nitrophenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 110499722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).