(E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid

C46H37N3O2S2 — CID 70988880

IUPAC(E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCC1(CC)c2cc(-c3ccc(-c4ccc(-c5ccc(/C=C(\C#N)C(=O)O)s5)n4C)s3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C46H37N3O2S2/c1-4-46(5-2)38-27-30(42-24-25-44(53-42)41-22-21-40(48(41)3)43-23-18-35(52-43)26-31(29-47)45(50)51)16-19-36(38)37-20-17-34(28-39(37)46)49(32-12-8-6-9-13-32)33-14-10-7-11-15-33/h6-28H,4-5H2,1-3H3,(H,50,51)/b31-26+
InChIKeyUGWQBJIUYCJUJI-GKPLWNPISA-N
MW727.96 g/mol
LogP12.70
Rot. Bonds10

About (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 70988880) has the molecular formula C46H37N3O2S2 and a molecular weight of 727.96 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID70988880
Molecular FormulaC46H37N3O2S2
Molecular Weight727.96 g/mol
Exact Mass727.23
IUPAC Name(E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCC1(CC)c2cc(-c3ccc(-c4ccc(-c5ccc(/C=C(\C#N)C(=O)O)s5)n4C)s3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C46H37N3O2S2/c1-4-46(5-2)38-27-30(42-24-25-44(53-42)41-22-21-40(48(41)3)43-23-18-35(52-43)26-31(29-47)45(50)51)16-19-36(38)37-20-17-34(28-39(37)46)49(32-12-8-6-9-13-32)33-14-10-7-11-15-33/h6-28H,4-5H2,1-3H3,(H,50,51)/b31-26+
InChIKeyUGWQBJIUYCJUJI-GKPLWNPISA-N
XLogP12.70
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.96
LogP ≤ 512.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid (CID 70988880) is (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid is CCC1(CC)c2cc(-c3ccc(-c4ccc(-c5ccc(/C=C(\C#N)C(=O)O)s5)n4C)s3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is UGWQBJIUYCJUJI-GKPLWNPISA-N. The full InChI is InChI=1S/C46H37N3O2S2/c1-4-46(5-2)38-27-30(42-24-25-44(53-42)41-22-21-40(48(41)3)43-23-18-35(52-43)26-31(29-47)45(50)51)16-19-36(38)37-20-17-34(28-39(37)46)49(32-12-8-6-9-13-32)33-14-10-7-11-15-33/h6-28H,4-5H2,1-3H3,(H,50,51)/b31-26+.
What are the key properties of (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 727.96 g/mol, XLogP of 12.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 70988880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).