3-(2-chlorophenothiazin-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-1-yn-1-amine

C26H25ClN2O2S — CID 44561535

IUPAC3-(2-chlorophenothiazin-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-1-yn-1-amine
SMILESCOc1ccc(CCN(C)C#CCN2c3ccccc3Sc3ccc(Cl)cc32)cc1OC
InChIInChI=1S/C26H25ClN2O2S/c1-28(16-13-19-9-11-23(30-2)24(17-19)31-3)14-6-15-29-21-7-4-5-8-25(21)32-26-12-10-20(27)18-22(26)29/h4-5,7-12,17-18H,13,15-16H2,1-3H3
InChIKeyLQVLOMINACNVQF-UHFFFAOYSA-N
MW465.02 g/mol
LogP6.10
Rot. Bonds6

About 3-(2-chlorophenothiazin-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-1-yn-1-amine

3-(2-chlorophenothiazin-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-1-yn-1-amine (PubChem CID 44561535) has the molecular formula C26H25ClN2O2S and a molecular weight of 465.02 g/mol. Its IUPAC name is 3-(2-chlorophenothiazin-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-1-yn-1-amine.

Molecular Properties

Compound Name3-(2-chlorophenothiazin-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-1-yn-1-amine
PubChem CID44561535
Molecular FormulaC26H25ClN2O2S
Molecular Weight465.02 g/mol
Exact Mass464.13
IUPAC Name3-(2-chlorophenothiazin-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-1-yn-1-amine
SMILESCOc1ccc(CCN(C)C#CCN2c3ccccc3Sc3ccc(Cl)cc32)cc1OC
InChIInChI=1S/C26H25ClN2O2S/c1-28(16-13-19-9-11-23(30-2)24(17-19)31-3)14-6-15-29-21-7-4-5-8-25(21)32-26-12-10-20(27)18-22(26)29/h4-5,7-12,17-18H,13,15-16H2,1-3H3
InChIKeyLQVLOMINACNVQF-UHFFFAOYSA-N
XLogP6.10
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.02
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenothiazin-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-1-yn-1-amine?
The IUPAC name of 3-(2-chlorophenothiazin-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-1-yn-1-amine (CID 44561535) is 3-(2-chlorophenothiazin-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-1-yn-1-amine.
What is the SMILES notation for 3-(2-chlorophenothiazin-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-1-yn-1-amine?
The canonical SMILES for 3-(2-chlorophenothiazin-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-1-yn-1-amine is COc1ccc(CCN(C)C#CCN2c3ccccc3Sc3ccc(Cl)cc32)cc1OC.
What is the InChIKey of 3-(2-chlorophenothiazin-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-1-yn-1-amine?
The InChIKey is LQVLOMINACNVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O2S/c1-28(16-13-19-9-11-23(30-2)24(17-19)31-3)14-6-15-29-21-7-4-5-8-25(21)32-26-12-10-20(27)18-22(26)29/h4-5,7-12,17-18H,13,15-16H2,1-3H3.
What are the key properties of 3-(2-chlorophenothiazin-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-1-yn-1-amine?
3-(2-chlorophenothiazin-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-1-yn-1-amine has a molecular weight of 465.02 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenothiazin-10-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-1-yn-1-amine is sourced from PubChem (CID 44561535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).