(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

IUPAC(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
SMILESN#C/C(=C\c1ccc(-c2c(F)c(F)c(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)c3n[nH]nc23)s1)C(=O)O
InChIInChI=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+
InChIKeyDKGMQTKXZYQDFZ-ZBJSNUHESA-N
MW657.73 g/mol
LogP9.82
Rot. Bonds8

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 CID139260615
Molecular FormulaC36H21F2N5O2S2
Molecular Weight657.73 g/mol
Exact Mass657.11
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
SMILESN#C/C(=C\c1ccc(-c2c(F)c(F)c(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)c3n[nH]nc23)s1)C(=O)O
InChIInChI=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+
InChIKeyDKGMQTKXZYQDFZ-ZBJSNUHESA-N
XLogP9.82
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.73
LogP ≤ 59.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).