2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid

C33H24N4O4S — CID 21170654

IUPAC2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
SMILESCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)Nc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIInChI=1S/C33H24N4O4S/c1-20(42-33-36-28-14-8-6-12-25(28)31(39)37(33)23-9-3-2-4-10-23)30(38)34-22-17-15-21(16-18-22)29-19-26(32(40)41)24-11-5-7-13-27(24)35-29/h2-20H,1H3,(H,34,38)(H,40,41)
InChIKeyUGJYIIZXZNEUML-UHFFFAOYSA-N
MW572.65 g/mol
LogP6.42
Rot. Bonds7

About 2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid

2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid (PubChem CID 21170654) has the molecular formula C33H24N4O4S and a molecular weight of 572.65 g/mol. Its IUPAC name is 2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
PubChem CID21170654
Molecular FormulaC33H24N4O4S
Molecular Weight572.65 g/mol
Exact Mass572.15
IUPAC Name2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
SMILESCC(Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)Nc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIInChI=1S/C33H24N4O4S/c1-20(42-33-36-28-14-8-6-12-25(28)31(39)37(33)23-9-3-2-4-10-23)30(38)34-22-17-15-21(16-18-22)29-19-26(32(40)41)24-11-5-7-13-27(24)35-29/h2-20H,1H3,(H,34,38)(H,40,41)
InChIKeyUGJYIIZXZNEUML-UHFFFAOYSA-N
XLogP6.42
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
(2R)-N-(4-acetamidophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41498459
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 16532841
(2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41467449
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16538583
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16503913
(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640
N-(2,5-dimethylphenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23743285
(2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide
CID 40959625
N-naphthalen-1-yl-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23970506
N-(4-ethoxyphenyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2944560
N-(4-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16531953

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid (CID 21170654) is 2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid is CC(Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)Nc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1.
What is the InChIKey of 2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?
The InChIKey is UGJYIIZXZNEUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N4O4S/c1-20(42-33-36-28-14-8-6-12-25(28)31(39)37(33)23-9-3-2-4-10-23)30(38)34-22-17-15-21(16-18-22)29-19-26(32(40)41)24-11-5-7-13-27(24)35-29/h2-20H,1H3,(H,34,38)(H,40,41).
What are the key properties of 2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid?
2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 572.65 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 21170654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).