2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide

C18H15N3OS — CID 157467296

IUPAC2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide
SMILESCCN1c2ccccc2Sc2cc(C=C(C#N)C(N)=O)ccc21
InChIInChI=1S/C18H15N3OS/c1-2-21-14-5-3-4-6-16(14)23-17-10-12(7-8-15(17)21)9-13(11-19)18(20)22/h3-10H,2H2,1H3,(H2,20,22)
InChIKeyHNRCBZPSQXTLTK-UHFFFAOYSA-N
MW321.41 g/mol
LogP3.70
Rot. Bonds3

About 2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide

2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide (PubChem CID 157467296) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide
PubChem CID157467296
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide
SMILESCCN1c2ccccc2Sc2cc(C=C(C#N)C(N)=O)ccc21
InChIInChI=1S/C18H15N3OS/c1-2-21-14-5-3-4-6-16(14)23-17-10-12(7-8-15(17)21)9-13(11-19)18(20)22/h3-10H,2H2,1H3,(H2,20,22)
InChIKeyHNRCBZPSQXTLTK-UHFFFAOYSA-N
XLogP3.70
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis[2-(10-ethylphenothiazin-3-yl)ethenyl]benzene-1,4-dicarbonitrile
CID 69121329
(E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid
CID 102528085
methyl 2-cyano-4-(3-ethyl-1,3-benzothiazol-2-ylidene)but-2-enoate
CID 76662087
(E)-3-(1,3-benzodioxol-5-yl)-2-(phenothiazine-10-carbonyl)prop-2-enenitrile
CID 2352846
(10-ethylphenothiazin-3-yl) formate
CID 174918286
(Z)-2-cyano-3-[4-[5-(10-methylphenothiazin-3-yl)thieno[3,2-b]thiophen-2-yl]phenyl]prop-2-enoic acid
CID 171365975
4-[(E)-2-cyano-3-(2-methylsulfanylphenothiazin-10-yl)-3-oxoprop-1-enyl]benzonitrile
CID 169426036
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
2-cyano-3-[3-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]prop-2-enoic acid
CID 76780653
(E)-2-cyano-3-[3-(11-ethyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]prop-2-enoic acid
CID 58419380
2-cyano-3-(3-methylphenyl)prop-2-enamide
CID 3601300
10-ethylphenothiazine-3,7-dicarbonitrile
CID 102137562

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide (CID 157467296) is 2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide is CCN1c2ccccc2Sc2cc(C=C(C#N)C(N)=O)ccc21.
What is the InChIKey of 2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide?
The InChIKey is HNRCBZPSQXTLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-2-21-14-5-3-4-6-16(14)23-17-10-12(7-8-15(17)21)9-13(11-19)18(20)22/h3-10H,2H2,1H3,(H2,20,22).
What are the key properties of 2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide?
2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide has a molecular weight of 321.41 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(10-ethylphenothiazin-3-yl)prop-2-enamide is sourced from PubChem (CID 157467296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).