2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide

C19H18N4O4S — CID 7558953

IUPAC2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nc2ccccc2c1=O
InChIInChI=1S/C19H18N4O4S/c1-3-22-18(25)14-6-4-5-7-15(14)21-19(22)28-11-17(24)20-16-10-13(23(26)27)9-8-12(16)2/h4-10H,3,11H2,1-2H3,(H,20,24)
InChIKeyHVQFRDWONGCYOH-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.36
Rot. Bonds6

About 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide

2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 7558953) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID7558953
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nc2ccccc2c1=O
InChIInChI=1S/C19H18N4O4S/c1-3-22-18(25)14-6-4-5-7-15(14)21-19(22)28-11-17(24)20-16-10-13(23(26)27)9-8-12(16)2/h4-10H,3,11H2,1-2H3,(H,20,24)
InChIKeyHVQFRDWONGCYOH-UHFFFAOYSA-N
XLogP3.36
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.36
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-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 23745986
N-(2,5-dimethylphenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 1162800
N-(2-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 35638396
N-(2,6-dimethylphenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 1143660
2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 16958987
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 7681615
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 35975457
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 8980185
N-(2-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329962
2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide
CID 4789523
2-[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 2220101
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7558961

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide (CID 7558953) is 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide is CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nc2ccccc2c1=O.
What is the InChIKey of 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is HVQFRDWONGCYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-3-22-18(25)14-6-4-5-7-15(14)21-19(22)28-11-17(24)20-16-10-13(23(26)27)9-8-12(16)2/h4-10H,3,11H2,1-2H3,(H,20,24).
What are the key properties of 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide?
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 398.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 7558953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).