N-(4-methyl-2-nitrophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

C22H18N4O4S — CID 35777806

IUPACN-(4-methyl-2-nitrophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C22H18N4O4S/c1-13-8-9-16(17(10-13)26(29)30)24-18(27)11-25-12-23-21-20(22(25)28)19(14(2)31-21)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,24,27)
InChIKeyQFIBOGDPUIVLLR-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.29
Rot. Bonds5

About N-(4-methyl-2-nitrophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide

N-(4-methyl-2-nitrophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 35777806) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-(4-methyl-2-nitrophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-methyl-2-nitrophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID35777806
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC NameN-(4-methyl-2-nitrophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C22H18N4O4S/c1-13-8-9-16(17(10-13)26(29)30)24-18(27)11-25-12-23-21-20(22(25)28)19(14(2)31-21)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,24,27)
InChIKeyQFIBOGDPUIVLLR-UHFFFAOYSA-N
XLogP4.29
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 ≤ 54.29
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

N-(2-bromophenyl)-2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40913815
N-(2,4-dichlorophenyl)-2-[6-methyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40883311
N-(4-fluorophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 2792734
3-benzyl-5-methyl-N-(4-methyl-2-nitrophenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499722
2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylphenyl)acetamide
CID 7574887
2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 40824782
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-methylpropyl)acetamide
CID 7732059
6-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 23408920
2-[[2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxamide
CID 27264548
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-prop-2-enylacetamide
CID 35792847
2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)-N-(2-phenylethyl)acetamide
CID 1193253
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 40824481

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-nitrophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-(4-methyl-2-nitrophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide (CID 35777806) is N-(4-methyl-2-nitrophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-(4-methyl-2-nitrophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-(4-methyl-2-nitrophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is Cc1ccc(NC(=O)Cn2cnc3sc(C)c(-c4ccccc4)c3c2=O)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methyl-2-nitrophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is QFIBOGDPUIVLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-13-8-9-16(17(10-13)26(29)30)24-18(27)11-25-12-23-21-20(22(25)28)19(14(2)31-21)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,24,27).
What are the key properties of N-(4-methyl-2-nitrophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide?
N-(4-methyl-2-nitrophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 434.48 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-nitrophenyl)-2-(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 35777806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).