3-[2-[(E)-2-(5-cyanothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid

C22H13N3O3S — CID 155526108

IUPAC3-[2-[(E)-2-(5-cyanothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
SMILESN#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)s1
InChIInChI=1S/C22H13N3O3S/c23-13-17-9-8-16(29-17)10-11-20-24-19-7-2-1-6-18(19)21(26)25(20)15-5-3-4-14(12-15)22(27)28/h1-12H,(H,27,28)/b11-10+
InChIKeyNDBXMJSQEYWJBB-ZHACJKMWSA-N
MW399.43 g/mol
LogP4.19
Rot. Bonds4

About 3-[2-[(E)-2-(5-cyanothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid

3-[2-[(E)-2-(5-cyanothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid (PubChem CID 155526108) has the molecular formula C22H13N3O3S and a molecular weight of 399.43 g/mol. Its IUPAC name is 3-[2-[(E)-2-(5-cyanothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(E)-2-(5-cyanothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
PubChem CID155526108
Molecular FormulaC22H13N3O3S
Molecular Weight399.43 g/mol
Exact Mass399.07
IUPAC Name3-[2-[(E)-2-(5-cyanothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
SMILESN#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)s1
InChIInChI=1S/C22H13N3O3S/c23-13-17-9-8-16(29-17)10-11-20-24-19-7-2-1-6-18(19)21(26)25(20)15-5-3-4-14(12-15)22(27)28/h1-12H,(H,27,28)/b11-10+
InChIKeyNDBXMJSQEYWJBB-ZHACJKMWSA-N
XLogP4.19
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(E)-2-(5-cyanothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[2-(3,4-difluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 71819828
3-[2-[2-(1H-indol-3-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 4978929
3-[2-[(E)-2-(4-methylphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzamide
CID 118858186
4-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]-2-hydroxybenzoic acid
CID 155533816
4-[2-[(Z)-2-(4-hydroxyphenyl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid
CID 135419107
2-[2-(3-hydroxyphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 67228667
methyl N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]carbamate
CID 78322440
2-[2-(4-hydroxyphenyl)ethenyl]-3-naphthalen-2-ylquinazolin-4-one
CID 3776041
3-(3-methylphenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2928566
N-[3-[2-[(E)-2-(4-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]methanesulfonamide
CID 78322438
3-(3-chlorophenyl)-2-[2-(2-chlorophenyl)ethenyl]quinazolin-4-one
CID 2965083
3-phenyl-2-[(E)-2-thiophen-2-ylethenyl]quinazolin-4-one
CID 7822082

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-(5-cyanothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The IUPAC name of 3-[2-[(E)-2-(5-cyanothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid (CID 155526108) is 3-[2-[(E)-2-(5-cyanothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(E)-2-(5-cyanothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The canonical SMILES for 3-[2-[(E)-2-(5-cyanothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)s1.
What is the InChIKey of 3-[2-[(E)-2-(5-cyanothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
The InChIKey is NDBXMJSQEYWJBB-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H13N3O3S/c23-13-17-9-8-16(29-17)10-11-20-24-19-7-2-1-6-18(19)21(26)25(20)15-5-3-4-14(12-15)22(27)28/h1-12H,(H,27,28)/b11-10+.
What are the key properties of 3-[2-[(E)-2-(5-cyanothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid?
3-[2-[(E)-2-(5-cyanothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid has a molecular weight of 399.43 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-(5-cyanothiophen-2-yl)ethenyl]-4-oxoquinazolin-3-yl]benzoic acid is sourced from PubChem (CID 155526108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).