(Z)-2-cyano-3-[6-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-pyridinyl]prop-2-enoic acid

C41H35N3O2S2 — CID 177469835

IUPAC(Z)-2-cyano-3-[6-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-pyridinyl]prop-2-enoic acid
SMILESCCCCCCc1cc(-c2ccc(/C=C(/C#N)C(=O)O)cn2)sc1-c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1
InChIInChI=1S/C41H35N3O2S2/c1-2-3-4-7-12-31-26-39(36-22-17-29(28-43-36)25-32(27-42)41(45)46)48-40(31)38-24-23-37(47-38)30-18-20-35(21-19-30)44(33-13-8-5-9-14-33)34-15-10-6-11-16-34/h5-6,8-11,13-26,28H,2-4,7,12H2,1H3,(H,45,46)/b32-25-
InChIKeyOILQRBBPCKFZHJ-MKCFTUBBSA-N
MW665.88 g/mol
LogP11.79
Rot. Bonds13

About (Z)-2-cyano-3-[6-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-pyridinyl]prop-2-enoic acid

(Z)-2-cyano-3-[6-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 177469835) has the molecular formula C41H35N3O2S2 and a molecular weight of 665.88 g/mol. Its IUPAC name is (Z)-2-cyano-3-[6-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[6-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-pyridinyl]prop-2-enoic acid
PubChem CID177469835
Molecular FormulaC41H35N3O2S2
Molecular Weight665.88 g/mol
Exact Mass665.22
IUPAC Name(Z)-2-cyano-3-[6-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-pyridinyl]prop-2-enoic acid
SMILESCCCCCCc1cc(-c2ccc(/C=C(/C#N)C(=O)O)cn2)sc1-c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1
InChIInChI=1S/C41H35N3O2S2/c1-2-3-4-7-12-31-26-39(36-22-17-29(28-43-36)25-32(27-42)41(45)46)48-40(31)38-24-23-37(47-38)30-18-20-35(21-19-30)44(33-13-8-5-9-14-33)34-15-10-6-11-16-34/h5-6,8-11,13-26,28H,2-4,7,12H2,1H3,(H,45,46)/b32-25-
InChIKeyOILQRBBPCKFZHJ-MKCFTUBBSA-N
XLogP11.79
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.88
LogP ≤ 511.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-2-cyano-3-[6-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-pyridinyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-3-[4-(N-[4-[3-hexyl-5-[2-(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]prop-2-enoic acid
CID 102100552
(E)-3-[5-[3,5-bis[(1E,3E)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-dienyl]-4-octoxyphenyl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 102431139
(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
CID 102501665
(Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 71022468
(Z)-3-[5-[5-[4-[bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 142705449
5-[3-hexyl-5-[2-[4-hexyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 71613487
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
(E)-2-cyano-3-[2-[5-[5-ethyl-3,4-bis[4-(N-phenylanilino)phenyl]cyclopenta-1,3-dien-1-yl]thiophen-2-yl]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 144680627
(Z)-3-[2-[3-bis(2,4,6-trimethylphenyl)boranyl-5-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-1,3-thiazol-5-yl]-2-cyanoprop-2-enoic acid
CID 177399151
(E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59858655
(Z)-2-isocyano-3-[4-[3-octyl-5-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]thiophen-2-yl]phenyl]prop-2-enoic acid;(Z)-2-isocyano-3-[4-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]phenyl]prop-2-enoic acid
CID 162105402
(Z)-3-[5-[10-[5-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177430623

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[6-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[6-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-pyridinyl]prop-2-enoic acid (CID 177469835) is (Z)-2-cyano-3-[6-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[6-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[6-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-pyridinyl]prop-2-enoic acid is CCCCCCc1cc(-c2ccc(/C=C(/C#N)C(=O)O)cn2)sc1-c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)s1.
What is the InChIKey of (Z)-2-cyano-3-[6-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is OILQRBBPCKFZHJ-MKCFTUBBSA-N. The full InChI is InChI=1S/C41H35N3O2S2/c1-2-3-4-7-12-31-26-39(36-22-17-29(28-43-36)25-32(27-42)41(45)46)48-40(31)38-24-23-37(47-38)30-18-20-35(21-19-30)44(33-13-8-5-9-14-33)34-15-10-6-11-16-34/h5-6,8-11,13-26,28H,2-4,7,12H2,1H3,(H,45,46)/b32-25-.
What are the key properties of (Z)-2-cyano-3-[6-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-pyridinyl]prop-2-enoic acid?
(Z)-2-cyano-3-[6-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 665.88 g/mol, XLogP of 11.79, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[6-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 177469835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).