3-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylbutanoylamino]benzoic acid

C21H21N3O4S — CID 23858595

IUPAC3-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylbutanoylamino]benzoic acid
SMILESCCC(Sc1nc2ccccc2c(=O)n1CC)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C21H21N3O4S/c1-3-17(18(25)22-14-9-7-8-13(12-14)20(27)28)29-21-23-16-11-6-5-10-15(16)19(26)24(21)4-2/h5-12,17H,3-4H2,1-2H3,(H,22,25)(H,27,28)
InChIKeyBLQRJPNBFDBIFO-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.62
Rot. Bonds7

About 3-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylbutanoylamino]benzoic acid

3-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylbutanoylamino]benzoic acid (PubChem CID 23858595) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylbutanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylbutanoylamino]benzoic acid
PubChem CID23858595
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name3-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylbutanoylamino]benzoic acid
SMILESCCC(Sc1nc2ccccc2c(=O)n1CC)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C21H21N3O4S/c1-3-17(18(25)22-14-9-7-8-13(12-14)20(27)28)29-21-23-16-11-6-5-10-15(16)19(26)24(21)4-2/h5-12,17H,3-4H2,1-2H3,(H,22,25)(H,27,28)
InChIKeyBLQRJPNBFDBIFO-UHFFFAOYSA-N
XLogP3.62
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methylphenyl)butanamide
CID 23772263
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-pyridin-4-ylpropanamide
CID 23858762
N-(3,4-dichlorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanamide
CID 23801475
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)butanamide
CID 23743129
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136686122
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanamide
CID 51263679
ethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate
CID 23772266
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methylphenyl)butanamide
CID 23772262
(2S)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 8000202
3-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 7876084
(2S)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 37148615
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 7907181

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylbutanoylamino]benzoic acid?
The IUPAC name of 3-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylbutanoylamino]benzoic acid (CID 23858595) is 3-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylbutanoylamino]benzoic acid.
What is the SMILES notation for 3-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylbutanoylamino]benzoic acid?
The canonical SMILES for 3-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylbutanoylamino]benzoic acid is CCC(Sc1nc2ccccc2c(=O)n1CC)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylbutanoylamino]benzoic acid?
The InChIKey is BLQRJPNBFDBIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-17(18(25)22-14-9-7-8-13(12-14)20(27)28)29-21-23-16-11-6-5-10-15(16)19(26)24(21)4-2/h5-12,17H,3-4H2,1-2H3,(H,22,25)(H,27,28).
What are the key properties of 3-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylbutanoylamino]benzoic acid?
3-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylbutanoylamino]benzoic acid has a molecular weight of 411.48 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylbutanoylamino]benzoic acid is sourced from PubChem (CID 23858595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).