(3,4-diethoxyphenyl)-phenothiazin-10-ylmethanone;10H-phenothiazine

C35H30N2O3S2 — CID 17387847

IUPAC(3,4-diethoxyphenyl)-phenothiazin-10-ylmethanone;10H-phenothiazine
SMILESCCOc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)cc1OCC.c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C23H21NO3S.C12H9NS/c1-3-26-19-14-13-16(15-20(19)27-4-2)23(25)24-17-9-5-7-11-21(17)28-22-12-8-6-10-18(22)24;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h5-15H,3-4H2,1-2H3;1-8,13H
InChIKeyVSCMACXFZBOWPR-UHFFFAOYSA-N
MW590.77 g/mol
LogP9.82
Rot. Bonds5

About (3,4-diethoxyphenyl)-phenothiazin-10-ylmethanone;10H-phenothiazine

(3,4-diethoxyphenyl)-phenothiazin-10-ylmethanone;10H-phenothiazine (PubChem CID 17387847) has the molecular formula C35H30N2O3S2 and a molecular weight of 590.77 g/mol. Its IUPAC name is (3,4-diethoxyphenyl)-phenothiazin-10-ylmethanone;10H-phenothiazine.

Molecular Properties

Compound Name(3,4-diethoxyphenyl)-phenothiazin-10-ylmethanone;10H-phenothiazine
PubChem CID17387847
Molecular FormulaC35H30N2O3S2
Molecular Weight590.77 g/mol
Exact Mass590.17
IUPAC Name(3,4-diethoxyphenyl)-phenothiazin-10-ylmethanone;10H-phenothiazine
SMILESCCOc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)cc1OCC.c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C23H21NO3S.C12H9NS/c1-3-26-19-14-13-16(15-20(19)27-4-2)23(25)24-17-9-5-7-11-21(17)28-22-12-8-6-10-18(22)24;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h5-15H,3-4H2,1-2H3;1-8,13H
InChIKeyVSCMACXFZBOWPR-UHFFFAOYSA-N
XLogP9.82
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 59.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-diethoxyphenyl)-phenothiazin-10-ylmethanone;10H-phenothiazine?
The IUPAC name of (3,4-diethoxyphenyl)-phenothiazin-10-ylmethanone;10H-phenothiazine (CID 17387847) is (3,4-diethoxyphenyl)-phenothiazin-10-ylmethanone;10H-phenothiazine.
What is the SMILES notation for (3,4-diethoxyphenyl)-phenothiazin-10-ylmethanone;10H-phenothiazine?
The canonical SMILES for (3,4-diethoxyphenyl)-phenothiazin-10-ylmethanone;10H-phenothiazine is CCOc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)cc1OCC.c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of (3,4-diethoxyphenyl)-phenothiazin-10-ylmethanone;10H-phenothiazine?
The InChIKey is VSCMACXFZBOWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S.C12H9NS/c1-3-26-19-14-13-16(15-20(19)27-4-2)23(25)24-17-9-5-7-11-21(17)28-22-12-8-6-10-18(22)24;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h5-15H,3-4H2,1-2H3;1-8,13H.
What are the key properties of (3,4-diethoxyphenyl)-phenothiazin-10-ylmethanone;10H-phenothiazine?
(3,4-diethoxyphenyl)-phenothiazin-10-ylmethanone;10H-phenothiazine has a molecular weight of 590.77 g/mol, XLogP of 9.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diethoxyphenyl)-phenothiazin-10-ylmethanone;10H-phenothiazine is sourced from PubChem (CID 17387847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).