(Z)-4-amino-4-(3-cyano-4-thiophen-3-ylphenyl)-2-sulfanylidenebut-3-enoic acid

C15H10N2O2S2 — CID 145493753

IUPAC(Z)-4-amino-4-(3-cyano-4-thiophen-3-ylphenyl)-2-sulfanylidenebut-3-enoic acid
SMILESN#Cc1cc(/C(N)=C/C(=S)C(=O)O)ccc1-c1ccsc1
InChIInChI=1S/C15H10N2O2S2/c16-7-11-5-9(13(17)6-14(20)15(18)19)1-2-12(11)10-3-4-21-8-10/h1-6,8H,17H2,(H,18,19)/b13-6-
InChIKeyYJWYKLVAYGEWIG-MLPAPPSSSA-N
MW314.39 g/mol
LogP3.04
Rot. Bonds4

About (Z)-4-amino-4-(3-cyano-4-thiophen-3-ylphenyl)-2-sulfanylidenebut-3-enoic acid

(Z)-4-amino-4-(3-cyano-4-thiophen-3-ylphenyl)-2-sulfanylidenebut-3-enoic acid (PubChem CID 145493753) has the molecular formula C15H10N2O2S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (Z)-4-amino-4-(3-cyano-4-thiophen-3-ylphenyl)-2-sulfanylidenebut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-amino-4-(3-cyano-4-thiophen-3-ylphenyl)-2-sulfanylidenebut-3-enoic acid
PubChem CID145493753
Molecular FormulaC15H10N2O2S2
Molecular Weight314.39 g/mol
Exact Mass314.02
IUPAC Name(Z)-4-amino-4-(3-cyano-4-thiophen-3-ylphenyl)-2-sulfanylidenebut-3-enoic acid
SMILESN#Cc1cc(/C(N)=C/C(=S)C(=O)O)ccc1-c1ccsc1
InChIInChI=1S/C15H10N2O2S2/c16-7-11-5-9(13(17)6-14(20)15(18)19)1-2-12(11)10-3-4-21-8-10/h1-6,8H,17H2,(H,18,19)/b13-6-
InChIKeyYJWYKLVAYGEWIG-MLPAPPSSSA-N
XLogP3.04
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (Z)-4-amino-4-(3-cyano-4-thiophen-3-ylphenyl)-2-sulfanylidenebut-3-enoic 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

4-thiophen-3-ylbenzene-1,3-dicarboxylic acid
CID 59395096
2-amino-5-thiophen-3-ylbenzonitrile
CID 23434182
4-methyl-3-thiophen-3-ylbenzamide
CID 142672205
2-[4-(2,4-dicyanophenyl)phenyl]thiophene-3-carboxamide
CID 69252497
5-methyl-2-thiophen-3-ylbenzoic acid
CID 53224821
3-thiophen-3-ylbenzene-1,2-dicarboxamide
CID 174964075
2-phenylbenzonitrile;urea
CID 162064762
3-amino-3-thiophen-3-ylprop-2-enenitrile
CID 54536012
(Z)-3-cyano-3-thiophen-3-ylprop-2-enoic acid
CID 68504619
3-amino-N-cyclopropyl-4-thiophen-3-ylbenzamide
CID 126538925
4,6-dihydroxy-2-thiophen-3-ylbenzene-1,3-dicarbonitrile
CID 141380406
5-thiophen-3-ylpyridine-3-carboxamide
CID 71303610

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-4-(3-cyano-4-thiophen-3-ylphenyl)-2-sulfanylidenebut-3-enoic acid?
The IUPAC name of (Z)-4-amino-4-(3-cyano-4-thiophen-3-ylphenyl)-2-sulfanylidenebut-3-enoic acid (CID 145493753) is (Z)-4-amino-4-(3-cyano-4-thiophen-3-ylphenyl)-2-sulfanylidenebut-3-enoic acid.
What is the SMILES notation for (Z)-4-amino-4-(3-cyano-4-thiophen-3-ylphenyl)-2-sulfanylidenebut-3-enoic acid?
The canonical SMILES for (Z)-4-amino-4-(3-cyano-4-thiophen-3-ylphenyl)-2-sulfanylidenebut-3-enoic acid is N#Cc1cc(/C(N)=C/C(=S)C(=O)O)ccc1-c1ccsc1.
What is the InChIKey of (Z)-4-amino-4-(3-cyano-4-thiophen-3-ylphenyl)-2-sulfanylidenebut-3-enoic acid?
The InChIKey is YJWYKLVAYGEWIG-MLPAPPSSSA-N. The full InChI is InChI=1S/C15H10N2O2S2/c16-7-11-5-9(13(17)6-14(20)15(18)19)1-2-12(11)10-3-4-21-8-10/h1-6,8H,17H2,(H,18,19)/b13-6-.
What are the key properties of (Z)-4-amino-4-(3-cyano-4-thiophen-3-ylphenyl)-2-sulfanylidenebut-3-enoic acid?
(Z)-4-amino-4-(3-cyano-4-thiophen-3-ylphenyl)-2-sulfanylidenebut-3-enoic acid has a molecular weight of 314.39 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-4-(3-cyano-4-thiophen-3-ylphenyl)-2-sulfanylidenebut-3-enoic acid is sourced from PubChem (CID 145493753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).