(E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

C32H20N2O2S3 — CID 59253724

IUPAC(E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)s3)s2)s1)C(=O)O
InChIInChI=1S/C32H20N2O2S3/c33-20-22(32(35)36)19-24-13-14-27(37-24)28-15-16-29(38-28)30-17-18-31(39-30)34(23-9-2-1-3-10-23)26-12-6-8-21-7-4-5-11-25(21)26/h1-19H,(H,35,36)/b22-19+
InChIKeyNKCQSVAIWSCBAX-ZBJSNUHESA-N
MW560.73 g/mol
LogP9.82
Rot. Bonds7

About (E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 59253724) has the molecular formula C32H20N2O2S3 and a molecular weight of 560.73 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID59253724
Molecular FormulaC32H20N2O2S3
Molecular Weight560.73 g/mol
Exact Mass560.07
IUPAC Name(E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)s3)s2)s1)C(=O)O
InChIInChI=1S/C32H20N2O2S3/c33-20-22(32(35)36)19-24-13-14-27(37-24)28-15-16-29(38-28)30-17-18-31(39-30)34(23-9-2-1-3-10-23)26-12-6-8-21-7-4-5-11-25(21)26/h1-19H,(H,35,36)/b22-19+
InChIKeyNKCQSVAIWSCBAX-ZBJSNUHESA-N
XLogP9.82
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 59.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (CID 59253724) is (E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is N#C/C(=C\c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)s3)s2)s1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is NKCQSVAIWSCBAX-ZBJSNUHESA-N. The full InChI is InChI=1S/C32H20N2O2S3/c33-20-22(32(35)36)19-24-13-14-27(37-24)28-15-16-29(38-28)30-17-18-31(39-30)34(23-9-2-1-3-10-23)26-12-6-8-21-7-4-5-11-25(21)26/h1-19H,(H,35,36)/b22-19+.
What are the key properties of (E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 560.73 g/mol, XLogP of 9.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 59253724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).