3-[5-[(E)-[(5-amino-4-cyano-3-methylthiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

C19H14N4O4S — CID 75123792

IUPAC3-[5-[(E)-[(5-amino-4-cyano-3-methylthiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1c(C(=O)N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)sc(N)c1C#N
InChIInChI=1S/C19H14N4O4S/c1-10-14(8-20)17(21)28-16(10)18(24)23-22-9-13-5-6-15(27-13)11-3-2-4-12(7-11)19(25)26/h2-7,9H,21H2,1H3,(H,23,24)(H,25,26)/b22-9+
InChIKeyUPZOUOBDJDMMIJ-LSFURLLWSA-N
MW394.41 g/mol
LogP3.23
Rot. Bonds5

About 3-[5-[(E)-[(5-amino-4-cyano-3-methylthiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

3-[5-[(E)-[(5-amino-4-cyano-3-methylthiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 75123792) has the molecular formula C19H14N4O4S and a molecular weight of 394.41 g/mol. Its IUPAC name is 3-[5-[(E)-[(5-amino-4-cyano-3-methylthiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-[(5-amino-4-cyano-3-methylthiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID75123792
Molecular FormulaC19H14N4O4S
Molecular Weight394.41 g/mol
Exact Mass394.07
IUPAC Name3-[5-[(E)-[(5-amino-4-cyano-3-methylthiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1c(C(=O)N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)sc(N)c1C#N
InChIInChI=1S/C19H14N4O4S/c1-10-14(8-20)17(21)28-16(10)18(24)23-22-9-13-5-6-15(27-13)11-3-2-4-12(7-11)19(25)26/h2-7,9H,21H2,1H3,(H,23,24)(H,25,26)/b22-9+
InChIKeyUPZOUOBDJDMMIJ-LSFURLLWSA-N
XLogP3.23
TPSA141.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[5-[(E)-[(5-amino-4-cyano-3-methylthiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-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

5-amino-4-cyano-3-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide
CID 4115626
3-[5-[[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 681683
3-[5-[(E)-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5349799
5-amino-4-cyano-3-methyl-N-(pyridin-4-ylmethylideneamino)thiophene-2-carboxamide
CID 4690880
3-[5-[[(2,4-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3385327
N-[(E)-[5-(3-acetylphenyl)furan-2-yl]methylideneamino]-N'-[(Z)-[5-(3-acetylphenyl)furan-2-yl]methylideneamino]oxamide
CID 27059659
3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 94829794
3-[5-[(E)-(9H-xanthene-9-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 19577680
N-[(Z)-[5-(4-cyanophenyl)furan-2-yl]methylideneamino]benzamide
CID 126020827
methyl 3-[5-[(Z)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6006584
N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 3461046
3-[5-[(E)-[(5-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 73350572

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-[(5-amino-4-cyano-3-methylthiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(E)-[(5-amino-4-cyano-3-methylthiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 75123792) is 3-[5-[(E)-[(5-amino-4-cyano-3-methylthiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(E)-[(5-amino-4-cyano-3-methylthiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(E)-[(5-amino-4-cyano-3-methylthiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is Cc1c(C(=O)N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)sc(N)c1C#N.
What is the InChIKey of 3-[5-[(E)-[(5-amino-4-cyano-3-methylthiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is UPZOUOBDJDMMIJ-LSFURLLWSA-N. The full InChI is InChI=1S/C19H14N4O4S/c1-10-14(8-20)17(21)28-16(10)18(24)23-22-9-13-5-6-15(27-13)11-3-2-4-12(7-11)19(25)26/h2-7,9H,21H2,1H3,(H,23,24)(H,25,26)/b22-9+.
What are the key properties of 3-[5-[(E)-[(5-amino-4-cyano-3-methylthiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
3-[5-[(E)-[(5-amino-4-cyano-3-methylthiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 394.41 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-[(5-amino-4-cyano-3-methylthiophene-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 75123792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).