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

C20H20N4O4S — CID 23745986

IUPAC3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
SMILESCCn1c(SCCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nc2ccccc2c1=O
InChIInChI=1S/C20H20N4O4S/c1-3-23-19(26)15-6-4-5-7-16(15)22-20(23)29-11-10-18(25)21-17-12-14(24(27)28)9-8-13(17)2/h4-9,12H,3,10-11H2,1-2H3,(H,21,25)
InChIKeySLRXRTJMLLLVSK-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.75
Rot. Bonds7

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

3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide (PubChem CID 23745986) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
PubChem CID23745986
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
SMILESCCn1c(SCCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nc2ccccc2c1=O
InChIInChI=1S/C20H20N4O4S/c1-3-23-19(26)15-6-4-5-7-16(15)22-20(23)29-11-10-18(25)21-17-12-14(24(27)28)9-8-13(17)2/h4-9,12H,3,10-11H2,1-2H3,(H,21,25)
InChIKeySLRXRTJMLLLVSK-UHFFFAOYSA-N
XLogP3.75
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.75
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

2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7558953
3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 23832964
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
3-ethyl-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4813629
N-(2,6-dimethylphenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 1143660
2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 8980185
2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide
CID 4789523
2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 16958987
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 35975457
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 7681615
N-(2,4-dimethylphenyl)-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 23945130

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide?
The IUPAC name of 3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide (CID 23745986) is 3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide.
What is the SMILES notation for 3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide?
The canonical SMILES for 3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide is CCn1c(SCCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nc2ccccc2c1=O.
What is the InChIKey of 3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide?
The InChIKey is SLRXRTJMLLLVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-3-23-19(26)15-6-4-5-7-16(15)22-20(23)29-11-10-18(25)21-17-12-14(24(27)28)9-8-13(17)2/h4-9,12H,3,10-11H2,1-2H3,(H,21,25).
What are the key properties of 3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide?
3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide has a molecular weight of 412.47 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide is sourced from PubChem (CID 23745986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).