4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-[(3-methylthiophene-2-carbonyl)amino]benzoic acid

C22H17N3O3S — CID 68999288

IUPAC4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-[(3-methylthiophene-2-carbonyl)amino]benzoic acid
SMILESCc1ccsc1C(=O)Nc1cc(C(=O)O)ccc1/C=C/c1n[nH]c2ccccc12
InChIInChI=1S/C22H17N3O3S/c1-13-10-11-29-20(13)21(26)23-19-12-15(22(27)28)7-6-14(19)8-9-18-16-4-2-3-5-17(16)24-25-18/h2-12H,1H3,(H,23,26)(H,24,25)(H,27,28)/b9-8+
InChIKeyMVOWGBHNJJPNIR-CMDGGOBGSA-N
MW403.46 g/mol
LogP5.05
Rot. Bonds5

About 4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-[(3-methylthiophene-2-carbonyl)amino]benzoic acid

4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-[(3-methylthiophene-2-carbonyl)amino]benzoic acid (PubChem CID 68999288) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-[(3-methylthiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-[(3-methylthiophene-2-carbonyl)amino]benzoic acid
PubChem CID68999288
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC Name4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-[(3-methylthiophene-2-carbonyl)amino]benzoic acid
SMILESCc1ccsc1C(=O)Nc1cc(C(=O)O)ccc1/C=C/c1n[nH]c2ccccc12
InChIInChI=1S/C22H17N3O3S/c1-13-10-11-29-20(13)21(26)23-19-12-15(22(27)28)7-6-14(19)8-9-18-16-4-2-3-5-17(16)24-25-18/h2-12H,1H3,(H,23,26)(H,24,25)(H,27,28)/b9-8+
InChIKeyMVOWGBHNJJPNIR-CMDGGOBGSA-N
XLogP5.05
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-[(3-methylthiophene-2-carbonyl)amino]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

N-[5-[2-(diethylamino)ethylcarbamoyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
CID 68997015
N-[5-(3-aminopyrrolidine-1-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride
CID 69002631
N-[5-(4-acetamidopiperidine-1-carbonyl)-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
CID 68997012
N-[5-(2,6-dimethylmorpholine-4-carbonyl)-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide;hydrochloride
CID 68999100
N-[5-[(4-formylpiperazin-1-yl)methyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
CID 91540732
N-[2-[2-(1H-indazol-3-yl)ethenyl]-5-[4-(pyrrolidine-2-carbonyl)piperazine-1-carbonyl]phenyl]-3-methylthiophene-2-carboxamide
CID 69002694
N-[5-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
CID 69001985
N-[5-[[2-(diethylamino)ethylamino]methyl]-2-[2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
CID 69000825
N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthiophene-2-carboxamide
CID 69002452
4-[2-(1H-indazol-3-yl)ethenyl]-3-[(1-methylpyrrole-2-carbonyl)amino]benzoic acid
CID 69001401
N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(2-morpholin-4-ylethoxy)phenyl]-3-methylthiophene-2-carboxamide
CID 69001751
4-bromo-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
CID 69000757

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-[(3-methylthiophene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-[(3-methylthiophene-2-carbonyl)amino]benzoic acid (CID 68999288) is 4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-[(3-methylthiophene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-[(3-methylthiophene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-[(3-methylthiophene-2-carbonyl)amino]benzoic acid is Cc1ccsc1C(=O)Nc1cc(C(=O)O)ccc1/C=C/c1n[nH]c2ccccc12.
What is the InChIKey of 4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-[(3-methylthiophene-2-carbonyl)amino]benzoic acid?
The InChIKey is MVOWGBHNJJPNIR-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H17N3O3S/c1-13-10-11-29-20(13)21(26)23-19-12-15(22(27)28)7-6-14(19)8-9-18-16-4-2-3-5-17(16)24-25-18/h2-12H,1H3,(H,23,26)(H,24,25)(H,27,28)/b9-8+.
What are the key properties of 4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-[(3-methylthiophene-2-carbonyl)amino]benzoic acid?
4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-[(3-methylthiophene-2-carbonyl)amino]benzoic acid has a molecular weight of 403.46 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-[(3-methylthiophene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 68999288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).