(Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid

C46H35N3O2S — CID 163823446

About (Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid

(Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 163823446) has the molecular formula C46H35N3O2S and a molecular weight of 693.87 g/mol. Its IUPAC name is (Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
• PubChem CID: 163823446
• Molecular Formula: C46H35N3O2S
• Molecular Weight: 693.87 g/mol
• Exact Mass: 693.24
• IUPAC Name: (Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
• SMILES: Cc1cc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(/C=C(/C#N)C(=O)O)s4)cc3)c(C)c2)ccc1N(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C46H35N3O2S/c1-32-28-35(20-25-43(32)48(38-12-6-3-7-13-38)39-14-8-4-9-15-39)36-21-26-44(33(2)29-36)49(40-16-10-5-11-17-40)41-22-18-34(19-23-41)45-27-24-42(52-45)30-37(31-47)46(50)51/h3-30H,1-2H3,(H,50,51)/b37-30-
• InChIKey: NXJUNCSDICQRPP-ONQIKCEGSA-N
• XLogP: 12.63
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.87
LogP ≤ 5	12.63
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 (Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?

The IUPAC name of (Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid (CID 163823446) is (Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid.

What is the SMILES notation for (Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?

The canonical SMILES for (Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid is Cc1cc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(/C=C(/C#N)C(=O)O)s4)cc3)c(C)c2)ccc1N(c1ccccc1)c1ccccc1.

What is the InChIKey of (Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?

The InChIKey is NXJUNCSDICQRPP-ONQIKCEGSA-N. The full InChI is InChI=1S/C46H35N3O2S/c1-32-28-35(20-25-43(32)48(38-12-6-3-7-13-38)39-14-8-4-9-15-39)36-21-26-44(33(2)29-36)49(40-16-10-5-11-17-40)41-22-18-34(19-23-41)45-27-24-42(52-45)30-37(31-47)46(50)51/h3-30H,1-2H3,(H,50,51)/b37-30-.

What are the key properties of (Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?

(Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 693.87 g/mol, XLogP of 12.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 163823446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).