(E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one

C25H24N2OS — CID 19544437

IUPAC(E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2ccc3c(c2)Nc2ccccc2S3)cc1
InChIInChI=1S/C25H24N2OS/c1-3-27(4-2)20-13-9-18(10-14-20)11-15-23(28)19-12-16-25-22(17-19)26-21-7-5-6-8-24(21)29-25/h5-17,26H,3-4H2,1-2H3/b15-11+
InChIKeyNWEIERZGUZCBIY-RVDMUPIBSA-N
MW400.55 g/mol
LogP6.64
Rot. Bonds6

About (E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one

(E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one (PubChem CID 19544437) has the molecular formula C25H24N2OS and a molecular weight of 400.55 g/mol. Its IUPAC name is (E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
PubChem CID19544437
Molecular FormulaC25H24N2OS
Molecular Weight400.55 g/mol
Exact Mass400.16
IUPAC Name(E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2ccc3c(c2)Nc2ccccc2S3)cc1
InChIInChI=1S/C25H24N2OS/c1-3-27(4-2)20-13-9-18(10-14-20)11-15-23(28)19-12-16-25-22(17-19)26-21-7-5-6-8-24(21)29-25/h5-17,26H,3-4H2,1-2H3/b15-11+
InChIKeyNWEIERZGUZCBIY-RVDMUPIBSA-N
XLogP6.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544436
(E)-1-(10H-phenothiazin-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 19544559
(Z)-3-[4-(diethylamino)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 122707390
(E)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544512
1-[4-(diethylamino)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 86039133
N,N-diethyl-10H-phenothiazin-3-amine
CID 68755312
(E,4Z)-4-benzylidene-1-(10H-phenothiazin-2-yl)non-2-en-1-one
CID 19544577
(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 139237555
(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544447
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544375
(E)-3-[3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544560
(E)-3-[4-[(E)-3-[4-(diethylamino)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 11574132

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one (CID 19544437) is (E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one is CCN(CC)c1ccc(/C=C/C(=O)c2ccc3c(c2)Nc2ccccc2S3)cc1.
What is the InChIKey of (E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The InChIKey is NWEIERZGUZCBIY-RVDMUPIBSA-N. The full InChI is InChI=1S/C25H24N2OS/c1-3-27(4-2)20-13-9-18(10-14-20)11-15-23(28)19-12-16-25-22(17-19)26-21-7-5-6-8-24(21)29-25/h5-17,26H,3-4H2,1-2H3/b15-11+.
What are the key properties of (E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
(E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one has a molecular weight of 400.55 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19544437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).