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

C30H21N3OS2 — CID 118713185

IUPAC(E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1)C(N)=O
InChIInChI=1S/C30H21N3OS2/c31-20-22(30(32)34)19-26-15-16-28(35-26)29-18-17-27(36-29)21-11-13-25(14-12-21)33(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-19H,(H2,32,34)/b22-19+
InChIKeyFMZBDZSBOTTXNA-ZBJSNUHESA-N
MW503.65 g/mol
LogP8.01
Rot. Bonds7

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

(E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enamide (PubChem CID 118713185) has the molecular formula C30H21N3OS2 and a molecular weight of 503.65 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enamide
PubChem CID118713185
Molecular FormulaC30H21N3OS2
Molecular Weight503.65 g/mol
Exact Mass503.11
IUPAC Name(E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enamide
SMILESN#C/C(=C\c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1)C(N)=O
InChIInChI=1S/C30H21N3OS2/c31-20-22(30(32)34)19-26-15-16-28(35-26)29-18-17-27(36-29)21-11-13-25(14-12-21)33(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-19H,(H2,32,34)/b22-19+
InChIKeyFMZBDZSBOTTXNA-ZBJSNUHESA-N
XLogP8.01
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enamide (CID 118713185) is (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enamide is N#C/C(=C\c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enamide?
The InChIKey is FMZBDZSBOTTXNA-ZBJSNUHESA-N. The full InChI is InChI=1S/C30H21N3OS2/c31-20-22(30(32)34)19-26-15-16-28(35-26)29-18-17-27(36-29)21-11-13-25(14-12-21)33(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-19H,(H2,32,34)/b22-19+.
What are the key properties of (E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enamide?
(E)-2-cyano-3-[5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enamide has a molecular weight of 503.65 g/mol, XLogP of 8.01, 7 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-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 118713185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).