(Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one

C24H26N2O5S-2 — CID 20838698

IUPAC(Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one
SMILESCCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C20H24N2OS.C4H4O4/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20;5-3(6)1-2-4(7)8/h5-6,8-11,14H,4,7,12-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-
InChIKeyBBYDPETWONYPJS-BTJKTKAUSA-L
MW454.55 g/mol
LogP1.88
Rot. Bonds8

About (Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one

(Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one (PubChem CID 20838698) has the molecular formula C24H26N2O5S-2 and a molecular weight of 454.55 g/mol. Its IUPAC name is (Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one.

Molecular Properties

Compound Name(Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one
PubChem CID20838698
Molecular FormulaC24H26N2O5S-2
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name(Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one
SMILESCCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C20H24N2OS.C4H4O4/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20;5-3(6)1-2-4(7)8/h5-6,8-11,14H,4,7,12-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-
InChIKeyBBYDPETWONYPJS-BTJKTKAUSA-L
XLogP1.88
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]propan-1-one
CID 23276631
1-[10-[3-[bis(trideuteriomethyl)amino]propyl]phenothiazin-2-yl]ethanone
CID 71312308
3-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenothiazin-10-yl]-N,N-dimethylpropan-1-amine
CID 10570197
3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine;1-[10-[3-(dimethylamino)-2-methylpropyl]phenothiazin-2-yl]ethanone;N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;N,N-dimethyl-3-phenothiazin-10-ylpropan-1-amine;N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine
CID 159357848
1-[10-[3-[4-(1,1,2,2-tetradeuterio-2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]propan-1-one
CID 71314571
1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanone;2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 177020936
3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine
CID 18847
sodium 3-(2-butanoylphenothiazin-10-yl)propyl sulfate
CID 23686165
(E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one
CID 18177389
10-[3-[bis(trideuteriomethyl)amino]propyl]phenothiazin-2-ol
CID 57369155
bis((Z)-but-2-enedioate);2-chloro-10-[3-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)propyl]phenothiazine
CID 163285346
N,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane
CID 23622918

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one?
The IUPAC name of (Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one (CID 20838698) is (Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one.
What is the SMILES notation for (Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one?
The canonical SMILES for (Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one is CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one?
The InChIKey is BBYDPETWONYPJS-BTJKTKAUSA-L. The full InChI is InChI=1S/C20H24N2OS.C4H4O4/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20;5-3(6)1-2-4(7)8/h5-6,8-11,14H,4,7,12-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-.
What are the key properties of (Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one?
(Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one has a molecular weight of 454.55 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]propan-1-one is sourced from PubChem (CID 20838698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).