2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide

C21H19F3N4O4S — CID 35975457

IUPAC2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
SMILESCCCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)nc2ccccc2c1=O
InChIInChI=1S/C21H19F3N4O4S/c1-2-3-10-27-19(30)14-6-4-5-7-16(14)26-20(27)33-12-18(29)25-17-9-8-13(28(31)32)11-15(17)21(22,23)24/h4-9,11H,2-3,10,12H2,1H3,(H,25,29)
InChIKeyDTLRNAUCGDFDNU-UHFFFAOYSA-N
MW480.47 g/mol
LogP4.85
Rot. Bonds8

About 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide

2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 35975457) has the molecular formula C21H19F3N4O4S and a molecular weight of 480.47 g/mol. Its IUPAC name is 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
PubChem CID35975457
Molecular FormulaC21H19F3N4O4S
Molecular Weight480.47 g/mol
Exact Mass480.11
IUPAC Name2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
SMILESCCCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)nc2ccccc2c1=O
InChIInChI=1S/C21H19F3N4O4S/c1-2-3-10-27-19(30)14-6-4-5-7-16(14)26-20(27)33-12-18(29)25-17-9-8-13(28(31)32)11-15(17)21(22,23)24/h4-9,11H,2-3,10,12H2,1H3,(H,25,29)
InChIKeyDTLRNAUCGDFDNU-UHFFFAOYSA-N
XLogP4.85
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 54.85
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-bromo-4-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 35638396
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 3654269
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7558953
N-(2-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329962
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 29197762
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3150750
N-[4-nitro-2-(trifluoromethyl)phenyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55324809
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-quinolin-5-ylacetamide
CID 43039525
N-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylsulfanylacetamide
CID 7821087
N-(2-methyl-3-nitrophenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 35688574
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3,4-difluorophenyl)acetamide
CID 4006012
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-naphthalen-2-ylacetamide
CID 3900360

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide (CID 35975457) is 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide is CCCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)nc2ccccc2c1=O.
What is the InChIKey of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is DTLRNAUCGDFDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4S/c1-2-3-10-27-19(30)14-6-4-5-7-16(14)26-20(27)33-12-18(29)25-17-9-8-13(28(31)32)11-15(17)21(22,23)24/h4-9,11H,2-3,10,12H2,1H3,(H,25,29).
What are the key properties of 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide?
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 480.47 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 35975457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).