N-(2-methyl-3-nitrophenyl)-2-[4-oxo-3-(3-phenylpropyl)quinazolin-2-yl]sulfanylacetamide

C26H24N4O4S — CID 29460804

IUPACN-(2-methyl-3-nitrophenyl)-2-[4-oxo-3-(3-phenylpropyl)quinazolin-2-yl]sulfanylacetamide
SMILESCc1c(NC(=O)CSc2nc3ccccc3c(=O)n2CCCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C26H24N4O4S/c1-18-21(14-7-15-23(18)30(33)34)27-24(31)17-35-26-28-22-13-6-5-12-20(22)25(32)29(26)16-8-11-19-9-3-2-4-10-19/h2-7,9-10,12-15H,8,11,16-17H2,1H3,(H,27,31)
InChIKeyBALQSSXISZOVAJ-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.98
Rot. Bonds9

About N-(2-methyl-3-nitrophenyl)-2-[4-oxo-3-(3-phenylpropyl)quinazolin-2-yl]sulfanylacetamide

N-(2-methyl-3-nitrophenyl)-2-[4-oxo-3-(3-phenylpropyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 29460804) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-2-[4-oxo-3-(3-phenylpropyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-2-[4-oxo-3-(3-phenylpropyl)quinazolin-2-yl]sulfanylacetamide
PubChem CID29460804
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC NameN-(2-methyl-3-nitrophenyl)-2-[4-oxo-3-(3-phenylpropyl)quinazolin-2-yl]sulfanylacetamide
SMILESCc1c(NC(=O)CSc2nc3ccccc3c(=O)n2CCCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C26H24N4O4S/c1-18-21(14-7-15-23(18)30(33)34)27-24(31)17-35-26-28-22-13-6-5-12-20(22)25(32)29(26)16-8-11-19-9-3-2-4-10-19/h2-7,9-10,12-15H,8,11,16-17H2,1H3,(H,27,31)
InChIKeyBALQSSXISZOVAJ-UHFFFAOYSA-N
XLogP4.98
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.98
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-methyl-3-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 35688574
N-(2-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329962
N-(4-methyl-1,3-thiazol-2-yl)-2-[4-oxo-3-(3-phenylpropyl)quinazolin-2-yl]sulfanylacetamide
CID 31662231
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 23989822
2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 46370309
N-(2-methyl-3-nitrophenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39437758
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-quinolin-5-ylacetamide
CID 43039525
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 35975457
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7558953
N-(2-acetylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40608287
N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 35638396
6-[2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
CID 55427442

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-2-[4-oxo-3-(3-phenylpropyl)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-2-[4-oxo-3-(3-phenylpropyl)quinazolin-2-yl]sulfanylacetamide (CID 29460804) is N-(2-methyl-3-nitrophenyl)-2-[4-oxo-3-(3-phenylpropyl)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-2-[4-oxo-3-(3-phenylpropyl)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-2-[4-oxo-3-(3-phenylpropyl)quinazolin-2-yl]sulfanylacetamide is Cc1c(NC(=O)CSc2nc3ccccc3c(=O)n2CCCc2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-2-[4-oxo-3-(3-phenylpropyl)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is BALQSSXISZOVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-18-21(14-7-15-23(18)30(33)34)27-24(31)17-35-26-28-22-13-6-5-12-20(22)25(32)29(26)16-8-11-19-9-3-2-4-10-19/h2-7,9-10,12-15H,8,11,16-17H2,1H3,(H,27,31).
What are the key properties of N-(2-methyl-3-nitrophenyl)-2-[4-oxo-3-(3-phenylpropyl)quinazolin-2-yl]sulfanylacetamide?
N-(2-methyl-3-nitrophenyl)-2-[4-oxo-3-(3-phenylpropyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 488.57 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-2-[4-oxo-3-(3-phenylpropyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 29460804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).