(E)-3-[4-(dimethylamino)phenyl]-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile

C25H21N3OS2 — CID 169451234

IUPAC(E)-3-[4-(dimethylamino)phenyl]-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile
SMILESCSc1ccc2c(c1)N(C(=O)/C(C#N)=C/c1ccc(N(C)C)cc1)c1ccccc1S2
InChIInChI=1S/C25H21N3OS2/c1-27(2)19-10-8-17(9-11-19)14-18(16-26)25(29)28-21-6-4-5-7-23(21)31-24-13-12-20(30-3)15-22(24)28/h4-15H,1-3H3/b18-14+
InChIKeyOPYLRADFKLMJNU-NBVRZTHBSA-N
MW443.60 g/mol
LogP6.21
Rot. Bonds4

About (E)-3-[4-(dimethylamino)phenyl]-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile

(E)-3-[4-(dimethylamino)phenyl]-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile (PubChem CID 169451234) has the molecular formula C25H21N3OS2 and a molecular weight of 443.60 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile
PubChem CID169451234
Molecular FormulaC25H21N3OS2
Molecular Weight443.60 g/mol
Exact Mass443.11
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile
SMILESCSc1ccc2c(c1)N(C(=O)/C(C#N)=C/c1ccc(N(C)C)cc1)c1ccccc1S2
InChIInChI=1S/C25H21N3OS2/c1-27(2)19-10-8-17(9-11-19)14-18(16-26)25(29)28-21-6-4-5-7-23(21)31-24-13-12-20(30-3)15-22(24)28/h4-15H,1-3H3/b18-14+
InChIKeyOPYLRADFKLMJNU-NBVRZTHBSA-N
XLogP6.21
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.60
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-(dimethylamino)phenyl]-2-(2-methylsulfanylphenothiazine-10-carbonyl)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

4-[(E)-2-cyano-3-(2-methylsulfanylphenothiazin-10-yl)-3-oxoprop-1-enyl]benzonitrile
CID 169426036
(E)-3-(1,3-benzodioxol-5-yl)-2-(phenothiazine-10-carbonyl)prop-2-enenitrile
CID 2352846
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
CID 90005499
(E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 5388631
(E)-3-[4-(dimethylamino)phenyl]-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
CID 6249236
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 112979462
2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide
CID 157467296
2-cyano-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 2732895
(Z)-2-cyano-3-[4-[5-(10-methylphenothiazin-3-yl)thieno[3,2-b]thiophen-2-yl]phenyl]prop-2-enoic acid
CID 171365975
N-[4-(dimethylamino)phenyl]phenothiazine-10-carboxamide
CID 3709693
tert-butyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5376155
(Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 124661262

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile (CID 169451234) is (E)-3-[4-(dimethylamino)phenyl]-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile is CSc1ccc2c(c1)N(C(=O)/C(C#N)=C/c1ccc(N(C)C)cc1)c1ccccc1S2.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile?
The InChIKey is OPYLRADFKLMJNU-NBVRZTHBSA-N. The full InChI is InChI=1S/C25H21N3OS2/c1-27(2)19-10-8-17(9-11-19)14-18(16-26)25(29)28-21-6-4-5-7-23(21)31-24-13-12-20(30-3)15-22(24)28/h4-15H,1-3H3/b18-14+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile?
(E)-3-[4-(dimethylamino)phenyl]-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile has a molecular weight of 443.60 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-2-(2-methylsulfanylphenothiazine-10-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 169451234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).