10-[3-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)-2-benzothiophen-1-yl]phenothiazine

C35H21N5S2 — CID 21356935

IUPAC10-[3-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)-2-benzothiophen-1-yl]phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2c1sc(-c2nc3cccnc3n2-c2cccc3cccnc23)c2ccccc12
InChIInChI=1S/C35H21N5S2/c1-2-13-24-23(12-1)32(42-35(24)39-26-15-3-5-18-29(26)41-30-19-6-4-16-27(30)39)34-38-25-14-9-21-37-33(25)40(34)28-17-7-10-22-11-8-20-36-31(22)28/h1-21H
InChIKeyYBOSANLNEPRQRR-UHFFFAOYSA-N
MW575.72 g/mol
LogP9.78
Rot. Bonds3

About 10-[3-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)-2-benzothiophen-1-yl]phenothiazine

10-[3-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)-2-benzothiophen-1-yl]phenothiazine (PubChem CID 21356935) has the molecular formula C35H21N5S2 and a molecular weight of 575.72 g/mol. Its IUPAC name is 10-[3-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)-2-benzothiophen-1-yl]phenothiazine.

Molecular Properties

Compound Name10-[3-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)-2-benzothiophen-1-yl]phenothiazine
PubChem CID21356935
Molecular FormulaC35H21N5S2
Molecular Weight575.72 g/mol
Exact Mass575.12
IUPAC Name10-[3-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)-2-benzothiophen-1-yl]phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2c1sc(-c2nc3cccnc3n2-c2cccc3cccnc23)c2ccccc12
InChIInChI=1S/C35H21N5S2/c1-2-13-24-23(12-1)32(42-35(24)39-26-15-3-5-18-29(26)41-30-19-6-4-16-27(30)39)34-38-25-14-9-21-37-33(25)40(34)28-17-7-10-22-11-8-20-36-31(22)28/h1-21H
InChIKeyYBOSANLNEPRQRR-UHFFFAOYSA-N
XLogP9.78
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[7-[4-(4-Methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]-1,3-benzothiazole
CID 139326671
3-(3,4-Dimethylphenyl)-2-thiophen-2-yl-4,5-dihydroimidazo[1,2-a]quinolin-10-ium bromide
CID 16196165
1-Quinolin-6-yl-8-thiophen-3-ylimidazo[4,5-c][1,7]naphthyridine
CID 134132267
US10167270, Example 14
CID 8568031
2-Phenyl-3-(thiophen-3-ylmethyl)imidazo[2,1-a]isoquinoline
CID 51359833
6-(6-Thiophen-2-ylimidazo[1,2-a]pyrazin-3-yl)quinoline
CID 155544174
6-(6-Thiophen-3-ylimidazo[1,2-a]pyrazin-3-yl)quinoline
CID 155568714
7-(1,3-Benzothiazol-2-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 172444020
1-{(R)-4-[2-(4,5-Dimethyl-thiazol-2-yl)-1,2,3,4-tetrahydro-isoquinolin-8-yl]-2-methyl-piperazin-1-yl}-2-imidazo[4,5-b]pyridin-3-yl-ethanone
CID 118396134
2-Imidazo[4,5-b]pyridin-3-yl-1-{(R)-2-methyl-4-[2-(5-phenyl-thiazol-2-yl)-1,2,3,4-tetrahydro-isoquinolin-8-yl]-piperazin-1-yl}-ethanone
CID 118396302
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(4-phenyl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396333
2-(Indolo[3,2-b]quinoxalin-6-ylmethyl)thiazole
CID 5271716

Frequently Asked Questions

What is the IUPAC name of 10-[3-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)-2-benzothiophen-1-yl]phenothiazine?
The IUPAC name of 10-[3-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)-2-benzothiophen-1-yl]phenothiazine (CID 21356935) is 10-[3-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)-2-benzothiophen-1-yl]phenothiazine.
What is the SMILES notation for 10-[3-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)-2-benzothiophen-1-yl]phenothiazine?
The canonical SMILES for 10-[3-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)-2-benzothiophen-1-yl]phenothiazine is c1ccc2c(c1)Sc1ccccc1N2c1sc(-c2nc3cccnc3n2-c2cccc3cccnc23)c2ccccc12.
What is the InChIKey of 10-[3-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)-2-benzothiophen-1-yl]phenothiazine?
The InChIKey is YBOSANLNEPRQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N5S2/c1-2-13-24-23(12-1)32(42-35(24)39-26-15-3-5-18-29(26)41-30-19-6-4-16-27(30)39)34-38-25-14-9-21-37-33(25)40(34)28-17-7-10-22-11-8-20-36-31(22)28/h1-21H.
What are the key properties of 10-[3-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)-2-benzothiophen-1-yl]phenothiazine?
10-[3-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)-2-benzothiophen-1-yl]phenothiazine has a molecular weight of 575.72 g/mol, XLogP of 9.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)-2-benzothiophen-1-yl]phenothiazine is sourced from PubChem (CID 21356935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).