7-(2-cyanophenothiazin-10-yl)-10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile

C32H27N5S2 — CID 76901139

IUPAC7-(2-cyanophenothiazin-10-yl)-10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile
SMILESCC(CN(C)C)CN1c2ccc(N3c4ccccc4Sc4ccc(C#N)cc43)cc2Sc2ccc(C#N)cc21
InChIInChI=1S/C32H27N5S2/c1-21(19-35(2)3)20-36-25-11-10-24(16-32(25)39-30-12-8-22(17-33)14-27(30)36)37-26-6-4-5-7-29(26)38-31-13-9-23(18-34)15-28(31)37/h4-16,21H,19-20H2,1-3H3
InChIKeyODMHNTXTBHJDQE-UHFFFAOYSA-N
MW545.74 g/mol
LogP8.16
Rot. Bonds5

About 7-(2-cyanophenothiazin-10-yl)-10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile

7-(2-cyanophenothiazin-10-yl)-10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile (PubChem CID 76901139) has the molecular formula C32H27N5S2 and a molecular weight of 545.74 g/mol. Its IUPAC name is 7-(2-cyanophenothiazin-10-yl)-10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile.

Molecular Properties

Compound Name7-(2-cyanophenothiazin-10-yl)-10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile
PubChem CID76901139
Molecular FormulaC32H27N5S2
Molecular Weight545.74 g/mol
Exact Mass545.17
IUPAC Name7-(2-cyanophenothiazin-10-yl)-10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile
SMILESCC(CN(C)C)CN1c2ccc(N3c4ccccc4Sc4ccc(C#N)cc43)cc2Sc2ccc(C#N)cc21
InChIInChI=1S/C32H27N5S2/c1-21(19-35(2)3)20-36-25-11-10-24(16-32(25)39-30-12-8-22(17-33)14-27(30)36)37-26-6-4-5-7-29(26)38-31-13-9-23(18-34)15-28(31)37/h4-16,21H,19-20H2,1-3H3
InChIKeyODMHNTXTBHJDQE-UHFFFAOYSA-N
XLogP8.16
TPSA57.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.74
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2-cyanophenothiazin-10-yl)-10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile?
The IUPAC name of 7-(2-cyanophenothiazin-10-yl)-10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile (CID 76901139) is 7-(2-cyanophenothiazin-10-yl)-10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile.
What is the SMILES notation for 7-(2-cyanophenothiazin-10-yl)-10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile?
The canonical SMILES for 7-(2-cyanophenothiazin-10-yl)-10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile is CC(CN(C)C)CN1c2ccc(N3c4ccccc4Sc4ccc(C#N)cc43)cc2Sc2ccc(C#N)cc21.
What is the InChIKey of 7-(2-cyanophenothiazin-10-yl)-10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile?
The InChIKey is ODMHNTXTBHJDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5S2/c1-21(19-35(2)3)20-36-25-11-10-24(16-32(25)39-30-12-8-22(17-33)14-27(30)36)37-26-6-4-5-7-29(26)38-31-13-9-23(18-34)15-28(31)37/h4-16,21H,19-20H2,1-3H3.
What are the key properties of 7-(2-cyanophenothiazin-10-yl)-10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile?
7-(2-cyanophenothiazin-10-yl)-10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile has a molecular weight of 545.74 g/mol, XLogP of 8.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyanophenothiazin-10-yl)-10-[3-(dimethylamino)-2-methylpropyl]phenothiazine-2-carbonitrile is sourced from PubChem (CID 76901139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).