(E)-2-cyano-3-[5-[4-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid

C38H22Br4N2O2S3 — CID 72702372

IUPAC(E)-2-cyano-3-[5-[4-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(N(c3ccc(/C=C/c4cc(Br)sc4Br)cc3)c3ccc(/C=C/c4cc(Br)sc4Br)cc3)cc2)s1)C(=O)O
InChIInChI=1S/C38H22Br4N2O2S3/c39-34-20-26(36(41)48-34)7-1-23-3-11-29(12-4-23)44(30-13-5-24(6-14-30)2-8-27-21-35(40)49-37(27)42)31-15-9-25(10-16-31)33-18-17-32(47-33)19-28(22-43)38(45)46/h1-21H,(H,45,46)/b7-1+,8-2+,28-19+
InChIKeyIGUBYHAOVRHNIZ-RSJULXJFSA-N
MW954.42 g/mol
LogP14.39
Rot. Bonds10

About (E)-2-cyano-3-[5-[4-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[4-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 72702372) has the molecular formula C38H22Br4N2O2S3 and a molecular weight of 954.42 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[4-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[4-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID72702372
Molecular FormulaC38H22Br4N2O2S3
Molecular Weight954.42 g/mol
Exact Mass949.76
IUPAC Name(E)-2-cyano-3-[5-[4-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(N(c3ccc(/C=C/c4cc(Br)sc4Br)cc3)c3ccc(/C=C/c4cc(Br)sc4Br)cc3)cc2)s1)C(=O)O
InChIInChI=1S/C38H22Br4N2O2S3/c39-34-20-26(36(41)48-34)7-1-23-3-11-29(12-4-23)44(30-13-5-24(6-14-30)2-8-27-21-35(40)49-37(27)42)31-15-9-25(10-16-31)33-18-17-32(47-33)19-28(22-43)38(45)46/h1-21H,(H,45,46)/b7-1+,8-2+,28-19+
InChIKeyIGUBYHAOVRHNIZ-RSJULXJFSA-N
XLogP14.39
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.42
LogP ≤ 514.39
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-[4-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]phenyl]anilino]phenyl]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-[4-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[4-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid (CID 72702372) is (E)-2-cyano-3-[5-[4-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[4-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[4-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid is N#C/C(=C\c1ccc(-c2ccc(N(c3ccc(/C=C/c4cc(Br)sc4Br)cc3)c3ccc(/C=C/c4cc(Br)sc4Br)cc3)cc2)s1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[5-[4-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is IGUBYHAOVRHNIZ-RSJULXJFSA-N. The full InChI is InChI=1S/C38H22Br4N2O2S3/c39-34-20-26(36(41)48-34)7-1-23-3-11-29(12-4-23)44(30-13-5-24(6-14-30)2-8-27-21-35(40)49-37(27)42)31-15-9-25(10-16-31)33-18-17-32(47-33)19-28(22-43)38(45)46/h1-21H,(H,45,46)/b7-1+,8-2+,28-19+.
What are the key properties of (E)-2-cyano-3-[5-[4-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[4-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 954.42 g/mol, XLogP of 14.39, 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-[4-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]-N-[4-[(E)-2-(2,5-dibromothiophen-3-yl)ethenyl]phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 72702372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).