1-(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-10H-phenothiazine

C25H19NS2 — CID 146653347

IUPAC1-(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-10H-phenothiazine
SMILESCC1=C(C)C(c2cccc3c2Nc2ccccc2S3)c2sc3ccccc3c21
InChIInChI=1S/C25H19NS2/c1-14-15(2)23(25-22(14)16-8-3-5-11-19(16)28-25)17-9-7-13-21-24(17)26-18-10-4-6-12-20(18)27-21/h3-13,23,26H,1-2H3
InChIKeyJOHIDKUZUQCGQC-UHFFFAOYSA-N
MW397.57 g/mol
LogP8.05
Rot. Bonds1

About 1-(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-10H-phenothiazine

1-(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-10H-phenothiazine (PubChem CID 146653347) has the molecular formula C25H19NS2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 1-(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-10H-phenothiazine.

Molecular Properties

Compound Name1-(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-10H-phenothiazine
PubChem CID146653347
Molecular FormulaC25H19NS2
Molecular Weight397.57 g/mol
Exact Mass397.10
IUPAC Name1-(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-10H-phenothiazine
SMILESCC1=C(C)C(c2cccc3c2Nc2ccccc2S3)c2sc3ccccc3c21
InChIInChI=1S/C25H19NS2/c1-14-15(2)23(25-22(14)16-8-3-5-11-19(16)28-25)17-9-7-13-21-24(17)26-18-10-4-6-12-20(18)27-21/h3-13,23,26H,1-2H3
InChIKeyJOHIDKUZUQCGQC-UHFFFAOYSA-N
XLogP8.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-10H-phenothiazine?
The IUPAC name of 1-(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-10H-phenothiazine (CID 146653347) is 1-(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-10H-phenothiazine.
What is the SMILES notation for 1-(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-10H-phenothiazine?
The canonical SMILES for 1-(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-10H-phenothiazine is CC1=C(C)C(c2cccc3c2Nc2ccccc2S3)c2sc3ccccc3c21.
What is the InChIKey of 1-(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-10H-phenothiazine?
The InChIKey is JOHIDKUZUQCGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NS2/c1-14-15(2)23(25-22(14)16-8-3-5-11-19(16)28-25)17-9-7-13-21-24(17)26-18-10-4-6-12-20(18)27-21/h3-13,23,26H,1-2H3.
What are the key properties of 1-(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-10H-phenothiazine?
1-(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-10H-phenothiazine has a molecular weight of 397.57 g/mol, XLogP of 8.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dimethyl-3H-cyclopenta[b][1]benzothiol-3-yl)-10H-phenothiazine is sourced from PubChem (CID 146653347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).