2-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid

C28H22N4O4S — CID 23101030

IUPAC2-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid
SMILESCCn1c(SCC(=O)Nc2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)nc2ccccc2c1=O
InChIInChI=1S/C28H22N4O4S/c1-2-32-26(34)20-8-4-6-10-23(20)31-28(32)37-16-25(33)29-18-13-11-17(12-14-18)24-15-21(27(35)36)19-7-3-5-9-22(19)30-24/h3-15H,2,16H2,1H3,(H,29,33)(H,35,36)
InChIKeyDRRSGCDWQPCLLQ-UHFFFAOYSA-N
MW510.58 g/mol
LogP5.06
Rot. Bonds7

About 2-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid

2-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid (PubChem CID 23101030) has the molecular formula C28H22N4O4S and a molecular weight of 510.58 g/mol. Its IUPAC name is 2-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid
PubChem CID23101030
Molecular FormulaC28H22N4O4S
Molecular Weight510.58 g/mol
Exact Mass510.14
IUPAC Name2-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid
SMILESCCn1c(SCC(=O)Nc2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)nc2ccccc2c1=O
InChIInChI=1S/C28H22N4O4S/c1-2-32-26(34)20-8-4-6-10-23(20)31-28(32)37-16-25(33)29-18-13-11-17(12-14-18)24-15-21(27(35)36)19-7-3-5-9-22(19)30-24/h3-15H,2,16H2,1H3,(H,29,33)(H,35,36)
InChIKeyDRRSGCDWQPCLLQ-UHFFFAOYSA-N
XLogP5.06
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.58
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid with MolForge

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Related Compounds

2-[4-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 23099684
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7858126
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide
CID 163408939
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
1-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]-3-(4-methylphenyl)thiourea
CID 3005876
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 7907181
2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 46370273
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
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7558961
N-(2,6-dimethylphenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 1143660
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 2610667

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid (CID 23101030) is 2-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid is CCn1c(SCC(=O)Nc2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid?
The InChIKey is DRRSGCDWQPCLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O4S/c1-2-32-26(34)20-8-4-6-10-23(20)31-28(32)37-16-25(33)29-18-13-11-17(12-14-18)24-15-21(27(35)36)19-7-3-5-9-22(19)30-24/h3-15H,2,16H2,1H3,(H,29,33)(H,35,36).
What are the key properties of 2-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid?
2-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 510.58 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 23101030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).