4-([1]benzothiolo[2,3-b]pyridin-2-yl)-N,N-bis(4-isoquinolin-3-ylphenyl)aniline

C47H30N4S — CID 168765745

IUPAC4-([1]benzothiolo[2,3-b]pyridin-2-yl)-N,N-bis(4-isoquinolin-3-ylphenyl)aniline
SMILESc1ccc2cc(-c3ccc(N(c4ccc(-c5cc6ccccc6cn5)cc4)c4ccc(-c5ccc6c(n5)sc5ccccc56)cc4)cc3)ncc2c1
InChIInChI=1S/C47H30N4S/c1-3-9-36-29-48-44(27-34(36)7-1)32-15-21-39(22-16-32)51(40-23-17-33(18-24-40)45-28-35-8-2-4-10-37(35)30-49-45)38-19-13-31(14-20-38)43-26-25-42-41-11-5-6-12-46(41)52-47(42)50-43/h1-30H
InChIKeyQYGVIZAPTIQKOY-UHFFFAOYSA-N
MW682.85 g/mol
LogP13.02
Rot. Bonds6

About 4-([1]benzothiolo[2,3-b]pyridin-2-yl)-N,N-bis(4-isoquinolin-3-ylphenyl)aniline

4-([1]benzothiolo[2,3-b]pyridin-2-yl)-N,N-bis(4-isoquinolin-3-ylphenyl)aniline (PubChem CID 168765745) has the molecular formula C47H30N4S and a molecular weight of 682.85 g/mol. Its IUPAC name is 4-([1]benzothiolo[2,3-b]pyridin-2-yl)-N,N-bis(4-isoquinolin-3-ylphenyl)aniline.

Molecular Properties

Compound Name4-([1]benzothiolo[2,3-b]pyridin-2-yl)-N,N-bis(4-isoquinolin-3-ylphenyl)aniline
PubChem CID168765745
Molecular FormulaC47H30N4S
Molecular Weight682.85 g/mol
Exact Mass682.22
IUPAC Name4-([1]benzothiolo[2,3-b]pyridin-2-yl)-N,N-bis(4-isoquinolin-3-ylphenyl)aniline
SMILESc1ccc2cc(-c3ccc(N(c4ccc(-c5cc6ccccc6cn5)cc4)c4ccc(-c5ccc6c(n5)sc5ccccc56)cc4)cc3)ncc2c1
InChIInChI=1S/C47H30N4S/c1-3-9-36-29-48-44(27-34(36)7-1)32-15-21-39(22-16-32)51(40-23-17-33(18-24-40)45-28-35-8-2-4-10-37(35)30-49-45)38-19-13-31(14-20-38)43-26-25-42-41-11-5-6-12-46(41)52-47(42)50-43/h1-30H
InChIKeyQYGVIZAPTIQKOY-UHFFFAOYSA-N
XLogP13.02
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.85
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-([1]benzothiolo[2,3-b]pyridin-2-yl)-N,N-bis(4-isoquinolin-3-ylphenyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
CID 166861208
N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-4-quinazolin-7-yl-N-(4-quinazolin-7-ylphenyl)aniline
CID 168765554
N-[4-([1]benzofuro[3,2-c]pyridin-1-yl)phenyl]-6-([1]benzothiolo[2,3-b]pyridin-2-yl)-N-[6-([1]benzothiolo[2,3-b]pyridin-2-yl)naphthalen-2-yl]naphthalen-2-amine
CID 168765865
11-isoquinolin-3-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 168747147
N-(4-isoquinolin-3-ylphenyl)-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline
CID 171463405
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 118640861
4-([1]benzothiolo[2,3-c]pyridin-3-yl)-N,N-dimethylaniline
CID 122382956
N,N-bis(4-benzo[f][1,8]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
CID 170404500
N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-isoquinolin-3-ylphenanthren-2-amine
CID 170404773
N-(4-chrysen-6-ylphenyl)-N-phenyl-[1]benzothiolo[2,3-b]pyridin-3-amine
CID 163842398
3-([1]benzothiolo[2,3-c]isoquinolin-3-yl)-N,N-bis(4-phenylphenyl)aniline
CID 129134354
N-naphthalen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-6-amine
CID 168737841

Frequently Asked Questions

What is the IUPAC name of 4-([1]benzothiolo[2,3-b]pyridin-2-yl)-N,N-bis(4-isoquinolin-3-ylphenyl)aniline?
The IUPAC name of 4-([1]benzothiolo[2,3-b]pyridin-2-yl)-N,N-bis(4-isoquinolin-3-ylphenyl)aniline (CID 168765745) is 4-([1]benzothiolo[2,3-b]pyridin-2-yl)-N,N-bis(4-isoquinolin-3-ylphenyl)aniline.
What is the SMILES notation for 4-([1]benzothiolo[2,3-b]pyridin-2-yl)-N,N-bis(4-isoquinolin-3-ylphenyl)aniline?
The canonical SMILES for 4-([1]benzothiolo[2,3-b]pyridin-2-yl)-N,N-bis(4-isoquinolin-3-ylphenyl)aniline is c1ccc2cc(-c3ccc(N(c4ccc(-c5cc6ccccc6cn5)cc4)c4ccc(-c5ccc6c(n5)sc5ccccc56)cc4)cc3)ncc2c1.
What is the InChIKey of 4-([1]benzothiolo[2,3-b]pyridin-2-yl)-N,N-bis(4-isoquinolin-3-ylphenyl)aniline?
The InChIKey is QYGVIZAPTIQKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4S/c1-3-9-36-29-48-44(27-34(36)7-1)32-15-21-39(22-16-32)51(40-23-17-33(18-24-40)45-28-35-8-2-4-10-37(35)30-49-45)38-19-13-31(14-20-38)43-26-25-42-41-11-5-6-12-46(41)52-47(42)50-43/h1-30H.
What are the key properties of 4-([1]benzothiolo[2,3-b]pyridin-2-yl)-N,N-bis(4-isoquinolin-3-ylphenyl)aniline?
4-([1]benzothiolo[2,3-b]pyridin-2-yl)-N,N-bis(4-isoquinolin-3-ylphenyl)aniline has a molecular weight of 682.85 g/mol, XLogP of 13.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-([1]benzothiolo[2,3-b]pyridin-2-yl)-N,N-bis(4-isoquinolin-3-ylphenyl)aniline is sourced from PubChem (CID 168765745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).