(E)-2-(5-bromothiophen-2-yl)-3-[7-[(E)-2-(5-bromothiophen-2-yl)-2-cyanoethenyl]-10-hexylphenothiazin-3-yl]prop-2-enenitrile

C32H25Br2N3S3 — CID 102575700

IUPAC(E)-2-(5-bromothiophen-2-yl)-3-[7-[(E)-2-(5-bromothiophen-2-yl)-2-cyanoethenyl]-10-hexylphenothiazin-3-yl]prop-2-enenitrile
SMILESCCCCCCN1c2ccc(/C=C(\C#N)c3ccc(Br)s3)cc2Sc2cc(/C=C(\C#N)c3ccc(Br)s3)ccc21
InChIInChI=1S/C32H25Br2N3S3/c1-2-3-4-5-14-37-25-8-6-21(15-23(19-35)27-10-12-31(33)39-27)17-29(25)38-30-18-22(7-9-26(30)37)16-24(20-36)28-11-13-32(34)40-28/h6-13,15-18H,2-5,14H2,1H3/b23-15+,24-16+
InChIKeyTVZOHKKESCQUOD-DFEHQXHXSA-N
MW707.58 g/mol
LogP11.65
Rot. Bonds9

About (E)-2-(5-bromothiophen-2-yl)-3-[7-[(E)-2-(5-bromothiophen-2-yl)-2-cyanoethenyl]-10-hexylphenothiazin-3-yl]prop-2-enenitrile

(E)-2-(5-bromothiophen-2-yl)-3-[7-[(E)-2-(5-bromothiophen-2-yl)-2-cyanoethenyl]-10-hexylphenothiazin-3-yl]prop-2-enenitrile (PubChem CID 102575700) has the molecular formula C32H25Br2N3S3 and a molecular weight of 707.58 g/mol. Its IUPAC name is (E)-2-(5-bromothiophen-2-yl)-3-[7-[(E)-2-(5-bromothiophen-2-yl)-2-cyanoethenyl]-10-hexylphenothiazin-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(5-bromothiophen-2-yl)-3-[7-[(E)-2-(5-bromothiophen-2-yl)-2-cyanoethenyl]-10-hexylphenothiazin-3-yl]prop-2-enenitrile
PubChem CID102575700
Molecular FormulaC32H25Br2N3S3
Molecular Weight707.58 g/mol
Exact Mass704.96
IUPAC Name(E)-2-(5-bromothiophen-2-yl)-3-[7-[(E)-2-(5-bromothiophen-2-yl)-2-cyanoethenyl]-10-hexylphenothiazin-3-yl]prop-2-enenitrile
SMILESCCCCCCN1c2ccc(/C=C(\C#N)c3ccc(Br)s3)cc2Sc2cc(/C=C(\C#N)c3ccc(Br)s3)ccc21
InChIInChI=1S/C32H25Br2N3S3/c1-2-3-4-5-14-37-25-8-6-21(15-23(19-35)27-10-12-31(33)39-27)17-29(25)38-30-18-22(7-9-26(30)37)16-24(20-36)28-11-13-32(34)40-28/h6-13,15-18H,2-5,14H2,1H3/b23-15+,24-16+
InChIKeyTVZOHKKESCQUOD-DFEHQXHXSA-N
XLogP11.65
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.58
LogP ≤ 511.65
H-Bond Donors ≤ 50
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'}

Analyze (E)-2-(5-bromothiophen-2-yl)-3-[7-[(E)-2-(5-bromothiophen-2-yl)-2-cyanoethenyl]-10-hexylphenothiazin-3-yl]prop-2-enenitrile 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-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid
CID 102528085
3,7-dimethyl-10-octadecylphenothiazine
CID 135023420
10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine
CID 102337094
(E)-2-(5-bromothiophen-2-yl)pent-2-enenitrile
CID 82084837
10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325
2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide
CID 157467296
3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine
CID 101498833
3-bromo-10-butylphenothiazine
CID 118645925
3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine
CID 101433106
10-hexyl-7-thiophen-3-ylphenothiazine-3-carbaldehyde
CID 132511357
10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine
CID 50917885
10-hexadecylphenothiazine-3-carboxamide
CID 102483865

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-bromothiophen-2-yl)-3-[7-[(E)-2-(5-bromothiophen-2-yl)-2-cyanoethenyl]-10-hexylphenothiazin-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(5-bromothiophen-2-yl)-3-[7-[(E)-2-(5-bromothiophen-2-yl)-2-cyanoethenyl]-10-hexylphenothiazin-3-yl]prop-2-enenitrile (CID 102575700) is (E)-2-(5-bromothiophen-2-yl)-3-[7-[(E)-2-(5-bromothiophen-2-yl)-2-cyanoethenyl]-10-hexylphenothiazin-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(5-bromothiophen-2-yl)-3-[7-[(E)-2-(5-bromothiophen-2-yl)-2-cyanoethenyl]-10-hexylphenothiazin-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(5-bromothiophen-2-yl)-3-[7-[(E)-2-(5-bromothiophen-2-yl)-2-cyanoethenyl]-10-hexylphenothiazin-3-yl]prop-2-enenitrile is CCCCCCN1c2ccc(/C=C(\C#N)c3ccc(Br)s3)cc2Sc2cc(/C=C(\C#N)c3ccc(Br)s3)ccc21.
What is the InChIKey of (E)-2-(5-bromothiophen-2-yl)-3-[7-[(E)-2-(5-bromothiophen-2-yl)-2-cyanoethenyl]-10-hexylphenothiazin-3-yl]prop-2-enenitrile?
The InChIKey is TVZOHKKESCQUOD-DFEHQXHXSA-N. The full InChI is InChI=1S/C32H25Br2N3S3/c1-2-3-4-5-14-37-25-8-6-21(15-23(19-35)27-10-12-31(33)39-27)17-29(25)38-30-18-22(7-9-26(30)37)16-24(20-36)28-11-13-32(34)40-28/h6-13,15-18H,2-5,14H2,1H3/b23-15+,24-16+.
What are the key properties of (E)-2-(5-bromothiophen-2-yl)-3-[7-[(E)-2-(5-bromothiophen-2-yl)-2-cyanoethenyl]-10-hexylphenothiazin-3-yl]prop-2-enenitrile?
(E)-2-(5-bromothiophen-2-yl)-3-[7-[(E)-2-(5-bromothiophen-2-yl)-2-cyanoethenyl]-10-hexylphenothiazin-3-yl]prop-2-enenitrile has a molecular weight of 707.58 g/mol, XLogP of 11.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-bromothiophen-2-yl)-3-[7-[(E)-2-(5-bromothiophen-2-yl)-2-cyanoethenyl]-10-hexylphenothiazin-3-yl]prop-2-enenitrile is sourced from PubChem (CID 102575700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).