3-(7-methylthianthren-2-yl)-10H-phenothiazine

C25H17NS3 — CID 175624592

IUPAC3-(7-methylthianthren-2-yl)-10H-phenothiazine
SMILESCc1ccc2c(c1)Sc1ccc(-c3ccc4c(c3)Sc3ccccc3N4)cc1S2
InChIInChI=1S/C25H17NS3/c1-15-6-10-21-24(12-15)28-22-11-8-17(14-25(22)29-21)16-7-9-19-23(13-16)27-20-5-3-2-4-18(20)26-19/h2-14,26H,1H3
InChIKeyAXKOGDIJQDLKJR-UHFFFAOYSA-N
MW427.62 g/mol
LogP8.49
Rot. Bonds1

About 3-(7-methylthianthren-2-yl)-10H-phenothiazine

3-(7-methylthianthren-2-yl)-10H-phenothiazine (PubChem CID 175624592) has the molecular formula C25H17NS3 and a molecular weight of 427.62 g/mol. Its IUPAC name is 3-(7-methylthianthren-2-yl)-10H-phenothiazine.

Molecular Properties

Compound Name3-(7-methylthianthren-2-yl)-10H-phenothiazine
PubChem CID175624592
Molecular FormulaC25H17NS3
Molecular Weight427.62 g/mol
Exact Mass427.05
IUPAC Name3-(7-methylthianthren-2-yl)-10H-phenothiazine
SMILESCc1ccc2c(c1)Sc1ccc(-c3ccc4c(c3)Sc3ccccc3N4)cc1S2
InChIInChI=1S/C25H17NS3/c1-15-6-10-21-24(12-15)28-22-11-8-17(14-25(22)29-21)16-7-9-19-23(13-16)27-20-5-3-2-4-18(20)26-19/h2-14,26H,1H3
InChIKeyAXKOGDIJQDLKJR-UHFFFAOYSA-N
XLogP8.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.62
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-10H-phenothiazine
CID 611628
ethane;10H-phenothiazine
CID 90730014
12-methyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-13-amine
CID 10616877
1-fluoro-3-methyl-10H-phenothiazine
CID 150282102
copper;10H-phenothiazine;hydrochloride
CID 70634229
3-methoxy-7-methyl-10H-phenothiazine
CID 118537045
methanethiol;N-(10H-phenothiazin-3-yl)hydroxylamine;hydrate
CID 171100441
2-(2-methyl-1,3-thiazol-4-yl)-10H-phenothiazine
CID 12669864
ethane;1-methylthianthrene;2-methylthianthrene
CID 160659064
CID 174744500
CID 174744500
N,N-diethyl-10H-phenothiazin-3-amine
CID 68755312
N-ethyl-10H-phenothiazin-3-amine
CID 163231038

Frequently Asked Questions

What is the IUPAC name of 3-(7-methylthianthren-2-yl)-10H-phenothiazine?
The IUPAC name of 3-(7-methylthianthren-2-yl)-10H-phenothiazine (CID 175624592) is 3-(7-methylthianthren-2-yl)-10H-phenothiazine.
What is the SMILES notation for 3-(7-methylthianthren-2-yl)-10H-phenothiazine?
The canonical SMILES for 3-(7-methylthianthren-2-yl)-10H-phenothiazine is Cc1ccc2c(c1)Sc1ccc(-c3ccc4c(c3)Sc3ccccc3N4)cc1S2.
What is the InChIKey of 3-(7-methylthianthren-2-yl)-10H-phenothiazine?
The InChIKey is AXKOGDIJQDLKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NS3/c1-15-6-10-21-24(12-15)28-22-11-8-17(14-25(22)29-21)16-7-9-19-23(13-16)27-20-5-3-2-4-18(20)26-19/h2-14,26H,1H3.
What are the key properties of 3-(7-methylthianthren-2-yl)-10H-phenothiazine?
3-(7-methylthianthren-2-yl)-10H-phenothiazine has a molecular weight of 427.62 g/mol, XLogP of 8.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methylthianthren-2-yl)-10H-phenothiazine is sourced from PubChem (CID 175624592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).