ethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate

C27H25N3O4S — CID 23772266

IUPACethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)Sc2nc3ccccc3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C27H25N3O4S/c1-3-23(24(31)28-19-16-14-18(15-17-19)26(33)34-4-2)35-27-29-22-13-9-8-12-21(22)25(32)30(27)20-10-6-5-7-11-20/h5-17,23H,3-4H2,1-2H3,(H,28,31)
InChIKeyWTQATRRXYLXNQD-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.07
Rot. Bonds8

About ethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate

ethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate (PubChem CID 23772266) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is ethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate
PubChem CID23772266
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Nameethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)Sc2nc3ccccc3c(=O)n2-c2ccccc2)cc1
InChIInChI=1S/C27H25N3O4S/c1-3-23(24(31)28-19-16-14-18(15-17-19)26(33)34-4-2)35-27-29-22-13-9-8-12-21(22)25(32)30(27)20-10-6-5-7-11-20/h5-17,23H,3-4H2,1-2H3,(H,28,31)
InChIKeyWTQATRRXYLXNQD-UHFFFAOYSA-N
XLogP5.07
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate with MolForge

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Related Compounds

N-(3,4-dichlorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide
CID 23801475
N-(2-fluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide
CID 23858589
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)butanamide
CID 23743129
ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate
CID 1260086
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide
CID 23998108
N-(4-ethoxyphenyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2944560
3-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylbutanoylamino]benzoic acid
CID 23858595
ethyl 4-[2-(1-methylimidazol-2-yl)sulfanylbutanoylamino]benzoate
CID 23830213
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methylphenyl)butanamide
CID 23772263
(2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
CID 26517105

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate (CID 23772266) is ethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(CC)Sc2nc3ccccc3c(=O)n2-c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate?
The InChIKey is WTQATRRXYLXNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-3-23(24(31)28-19-16-14-18(15-17-19)26(33)34-4-2)35-27-29-22-13-9-8-12-21(22)25(32)30(27)20-10-6-5-7-11-20/h5-17,23H,3-4H2,1-2H3,(H,28,31).
What are the key properties of ethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate?
ethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate has a molecular weight of 487.58 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate is sourced from PubChem (CID 23772266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).