(E)-2-cyano-3-[5-[5,6-difluoro-7-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2H-benzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid

C36H21F2N5O2S2 — CID 139260615

About (E)-2-cyano-3-[5-[5,6-difluoro-7-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2H-benzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[5,6-difluoro-7-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2H-benzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 139260615) has the molecular formula C36H21F2N5O2S2 and a molecular weight of 657.73 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[5,6-difluoro-7-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2H-benzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-[5,6-difluoro-7-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2H-benzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid
• PubChem CID: 139260615
• Molecular Formula: C36H21F2N5O2S2
• Molecular Weight: 657.73 g/mol
• Exact Mass: 657.11
• IUPAC Name: (E)-2-cyano-3-[5-[5,6-difluoro-7-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2H-benzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid
• SMILES: N#C/C(=C\c1ccc(-c2c(F)c(F)c(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)c3n[nH]nc23)s1)C(=O)O
• InChI: InChI=1S/C36H21F2N5O2S2/c37-32-30(28-16-15-26(46-28)19-22(20-39)36(44)45)34-35(41-42-40-34)31(33(32)38)29-18-17-27(47-29)21-11-13-25(14-12-21)43(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-19H,(H,44,45)(H,40,41,42)/b22-19+
• InChIKey: DKGMQTKXZYQDFZ-ZBJSNUHESA-N
• XLogP: 9.82
• TPSA: 105.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.73
LogP ≤ 5	9.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[5,6-difluoro-7-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2H-benzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-2-cyano-3-[5-[5,6-difluoro-7-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2H-benzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid (CID 139260615) is (E)-2-cyano-3-[5-[5,6-difluoro-7-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2H-benzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-cyano-3-[5-[5,6-difluoro-7-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2H-benzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-2-cyano-3-[5-[5,6-difluoro-7-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2H-benzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid is N#C/C(=C\c1ccc(-c2c(F)c(F)c(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)c3n[nH]nc23)s1)C(=O)O.

What is the InChIKey of (E)-2-cyano-3-[5-[5,6-difluoro-7-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2H-benzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid?

The InChIKey is DKGMQTKXZYQDFZ-ZBJSNUHESA-N. The full InChI is InChI=1S/C36H21F2N5O2S2/c37-32-30(28-16-15-26(46-28)19-22(20-39)36(44)45)34-35(41-42-40-34)31(33(32)38)29-18-17-27(47-29)21-11-13-25(14-12-21)43(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-19H,(H,44,45)(H,40,41,42)/b22-19+.

What are the key properties of (E)-2-cyano-3-[5-[5,6-difluoro-7-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2H-benzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid?

(E)-2-cyano-3-[5-[5,6-difluoro-7-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2H-benzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 657.73 g/mol, XLogP of 9.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[5-[5,6-difluoro-7-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2H-benzotriazol-4-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 139260615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).