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

C27H26N2O2S2 — CID 19544447

IUPAC(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc3c(c2)Nc2ccccc2S3)cc1CN1CCSCC1
InChIInChI=1S/C27H26N2O2S2/c1-31-25-10-7-19(16-21(25)18-29-12-14-32-15-13-29)6-9-24(30)20-8-11-27-23(17-20)28-22-4-2-3-5-26(22)33-27/h2-11,16-17,28H,12-15,18H2,1H3/b9-6+
InChIKeyHBPLVVWQEVGQDK-RMKNXTFCSA-N
MW474.65 g/mol
LogP6.35
Rot. Bonds6

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

(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one (PubChem CID 19544447) has the molecular formula C27H26N2O2S2 and a molecular weight of 474.65 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
PubChem CID19544447
Molecular FormulaC27H26N2O2S2
Molecular Weight474.65 g/mol
Exact Mass474.14
IUPAC Name(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc3c(c2)Nc2ccccc2S3)cc1CN1CCSCC1
InChIInChI=1S/C27H26N2O2S2/c1-31-25-10-7-19(16-21(25)18-29-12-14-32-15-13-29)6-9-24(30)20-8-11-27-23(17-20)28-22-4-2-3-5-26(22)33-27/h2-11,16-17,28H,12-15,18H2,1H3/b9-6+
InChIKeyHBPLVVWQEVGQDK-RMKNXTFCSA-N
XLogP6.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544512
(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-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544375
(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19541482
(E)-1-(4-imidazol-1-ylphenyl)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 19569735
2-[2-ethoxy-4-[(E)-3-oxo-3-(10H-phenothiazin-2-yl)prop-1-enyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 19544600
(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567517
2-[[2-methoxy-5-[(E)-3-oxo-3-(10H-phenothiazin-2-yl)prop-1-enyl]phenyl]methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19544467
(E)-3-[4-(diethylamino)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544437
(E)-3-(3,4-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 8830206
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]prop-2-en-1-one
CID 19550945
(E)-3-(1-ethylpyrazol-4-yl)-1-(10H-phenothiazin-2-yl)prop-2-en-1-one
CID 19544436

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one (CID 19544447) is (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc3c(c2)Nc2ccccc2S3)cc1CN1CCSCC1.
What is the InChIKey of (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
The InChIKey is HBPLVVWQEVGQDK-RMKNXTFCSA-N. The full InChI is InChI=1S/C27H26N2O2S2/c1-31-25-10-7-19(16-21(25)18-29-12-14-32-15-13-29)6-9-24(30)20-8-11-27-23(17-20)28-22-4-2-3-5-26(22)33-27/h2-11,16-17,28H,12-15,18H2,1H3/b9-6+.
What are the key properties of (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one?
(E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one has a molecular weight of 474.65 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-(thiomorpholin-4-ylmethyl)phenyl]-1-(10H-phenothiazin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19544447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).