(E)-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

C29H21NO2S2 — CID 132915876

IUPAC(E)-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1
InChIInChI=1S/C29H21NO2S2/c31-29(32)20-16-25-15-17-27(33-25)28-19-18-26(34-28)21-11-13-24(14-12-21)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-20H,(H,31,32)/b20-16+
InChIKeyICLZNGAELWYHKL-CAPFRKAQSA-N
MW479.63 g/mol
LogP8.71
Rot. Bonds7

About (E)-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 132915876) has the molecular formula C29H21NO2S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is (E)-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID132915876
Molecular FormulaC29H21NO2S2
Molecular Weight479.63 g/mol
Exact Mass479.10
IUPAC Name(E)-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1
InChIInChI=1S/C29H21NO2S2/c31-29(32)20-16-25-15-17-27(33-25)28-19-18-26(34-28)21-11-13-24(14-12-21)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-20H,(H,31,32)/b20-16+
InChIKeyICLZNGAELWYHKL-CAPFRKAQSA-N
XLogP8.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[5-[4-(N-phenylanilino)phenyl]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)-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (CID 132915876) is (E)-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1.
What is the InChIKey of (E)-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is ICLZNGAELWYHKL-CAPFRKAQSA-N. The full InChI is InChI=1S/C29H21NO2S2/c31-29(32)20-16-25-15-17-27(33-25)28-19-18-26(34-28)21-11-13-24(14-12-21)30(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-20H,(H,31,32)/b20-16+.
What are the key properties of (E)-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 479.63 g/mol, XLogP of 8.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 132915876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).