(E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid

C41H35N3O2S — CID 118336793

About (E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 118336793) has the molecular formula C41H35N3O2S and a molecular weight of 633.82 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid
• PubChem CID: 118336793
• Molecular Formula: C41H35N3O2S
• Molecular Weight: 633.82 g/mol
• Exact Mass: 633.24
• IUPAC Name: (E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid
• SMILES: CCN(CC)c1cc(N(c2ccccc2)c2ccc3ccccc3c2)ccc1-c1ccc(-c2ccc(/C=C(\C#N)C(=O)O)s2)cc1C
• InChI: InChI=1S/C41H35N3O2S/c1-4-43(5-2)39-26-35(44(33-13-7-6-8-14-33)34-17-15-29-11-9-10-12-30(29)24-34)18-21-38(39)37-20-16-31(23-28(37)3)40-22-19-36(47-40)25-32(27-42)41(45)46/h6-26H,4-5H2,1-3H3,(H,45,46)/b32-25+
• InChIKey: FASHAOROGDFDQC-WGPBWIAQSA-N
• XLogP: 10.85
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.82
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid (CID 118336793) is (E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid is CCN(CC)c1cc(N(c2ccccc2)c2ccc3ccccc3c2)ccc1-c1ccc(-c2ccc(/C=C(\C#N)C(=O)O)s2)cc1C.

What is the InChIKey of (E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid?

The InChIKey is FASHAOROGDFDQC-WGPBWIAQSA-N. The full InChI is InChI=1S/C41H35N3O2S/c1-4-43(5-2)39-26-35(44(33-13-7-6-8-14-33)34-17-15-29-11-9-10-12-30(29)24-34)18-21-38(39)37-20-16-31(23-28(37)3)40-22-19-36(47-40)25-32(27-42)41(45)46/h6-26H,4-5H2,1-3H3,(H,45,46)/b32-25+.

What are the key properties of (E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid?

(E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 633.82 g/mol, XLogP of 10.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 118336793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).