4-[[2,2-dicyano-1-(prop-2-enylamino)ethenyl]sulfanylmethyl]benzoic acid

C15H13N3O2S — CID 4141984

IUPAC4-[[2,2-dicyano-1-(prop-2-enylamino)ethenyl]sulfanylmethyl]benzoic acid
SMILESC=CCNC(SCc1ccc(C(=O)O)cc1)=C(C#N)C#N
InChIInChI=1S/C15H13N3O2S/c1-2-7-18-14(13(8-16)9-17)21-10-11-3-5-12(6-4-11)15(19)20/h2-6,18H,1,7,10H2,(H,19,20)
InChIKeyMQXPPXSYSZLQDN-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.65
Rot. Bonds7

About 4-[[2,2-dicyano-1-(prop-2-enylamino)ethenyl]sulfanylmethyl]benzoic acid

4-[[2,2-dicyano-1-(prop-2-enylamino)ethenyl]sulfanylmethyl]benzoic acid (PubChem CID 4141984) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 4-[[2,2-dicyano-1-(prop-2-enylamino)ethenyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2,2-dicyano-1-(prop-2-enylamino)ethenyl]sulfanylmethyl]benzoic acid
PubChem CID4141984
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name4-[[2,2-dicyano-1-(prop-2-enylamino)ethenyl]sulfanylmethyl]benzoic acid
SMILESC=CCNC(SCc1ccc(C(=O)O)cc1)=C(C#N)C#N
InChIInChI=1S/C15H13N3O2S/c1-2-7-18-14(13(8-16)9-17)21-10-11-3-5-12(6-4-11)15(19)20/h2-6,18H,1,7,10H2,(H,19,20)
InChIKeyMQXPPXSYSZLQDN-UHFFFAOYSA-N
XLogP2.65
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[2,2-dicyano-1-(prop-2-enylamino)ethenyl]sulfanylmethyl]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

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-dicyano-1-(prop-2-enylamino)ethenyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[2,2-dicyano-1-(prop-2-enylamino)ethenyl]sulfanylmethyl]benzoic acid (CID 4141984) is 4-[[2,2-dicyano-1-(prop-2-enylamino)ethenyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[2,2-dicyano-1-(prop-2-enylamino)ethenyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[2,2-dicyano-1-(prop-2-enylamino)ethenyl]sulfanylmethyl]benzoic acid is C=CCNC(SCc1ccc(C(=O)O)cc1)=C(C#N)C#N.
What is the InChIKey of 4-[[2,2-dicyano-1-(prop-2-enylamino)ethenyl]sulfanylmethyl]benzoic acid?
The InChIKey is MQXPPXSYSZLQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-2-7-18-14(13(8-16)9-17)21-10-11-3-5-12(6-4-11)15(19)20/h2-6,18H,1,7,10H2,(H,19,20).
What are the key properties of 4-[[2,2-dicyano-1-(prop-2-enylamino)ethenyl]sulfanylmethyl]benzoic acid?
4-[[2,2-dicyano-1-(prop-2-enylamino)ethenyl]sulfanylmethyl]benzoic acid has a molecular weight of 299.36 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-dicyano-1-(prop-2-enylamino)ethenyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 4141984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).