2-chloro-3-N-(6-methyl-1-benzothiophen-3-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

C33H25ClN2S — CID 161400341

IUPAC2-chloro-3-N-(6-methyl-1-benzothiophen-3-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
SMILESCc1ccc2c(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccccc4)c3Cl)csc2c1
InChIInChI=1S/C33H25ClN2S/c1-24-20-21-28-31(23-37-32(28)22-24)36(27-16-9-4-10-17-27)30-19-11-18-29(33(30)34)35(25-12-5-2-6-13-25)26-14-7-3-8-15-26/h2-23H,1H3
InChIKeyDRINCAKYBVQYQS-UHFFFAOYSA-N
MW517.10 g/mol
LogP10.80
Rot. Bonds6

About 2-chloro-3-N-(6-methyl-1-benzothiophen-3-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

2-chloro-3-N-(6-methyl-1-benzothiophen-3-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (PubChem CID 161400341) has the molecular formula C33H25ClN2S and a molecular weight of 517.10 g/mol. Its IUPAC name is 2-chloro-3-N-(6-methyl-1-benzothiophen-3-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name2-chloro-3-N-(6-methyl-1-benzothiophen-3-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
PubChem CID161400341
Molecular FormulaC33H25ClN2S
Molecular Weight517.10 g/mol
Exact Mass516.14
IUPAC Name2-chloro-3-N-(6-methyl-1-benzothiophen-3-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
SMILESCc1ccc2c(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccccc4)c3Cl)csc2c1
InChIInChI=1S/C33H25ClN2S/c1-24-20-21-28-31(23-37-32(28)22-24)36(27-16-9-4-10-17-27)30-19-11-18-29(33(30)34)35(25-12-5-2-6-13-25)26-14-7-3-8-15-26/h2-23H,1H3
InChIKeyDRINCAKYBVQYQS-UHFFFAOYSA-N
XLogP10.80
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.10
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-chloro-3-N-(6-methyl-1-benzothiophen-3-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine 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

2-chloro-3-N-(4-methylbenzo[e][1]benzothiol-1-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 165043340
2-chloro-1-N,1-N,3-N-triphenyl-3-N-thieno[2,3-b][1]benzothiol-1-ylbenzene-1,3-diamine
CID 164802555
2-chloro-1-N,3-N-bis(3-chlorophenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 134305211
2-methyl-6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 59793119
5-N-[3,7-dimethyl-5-(N-phenylanilino)naphthalen-1-yl]-3,7-dimethyl-1-N,1-N,5-N-triphenylnaphthalene-1,5-diamine
CID 20754054
3-N-(2,3-dichlorophenyl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 118220081
2-chloro-1-N,1-N,3-N-triphenyl-3-N-thieno[2,3-b][1]benzothiol-1-ylbenzene-1,3-diamine;N-(2,3-dichlorophenyl)-N-phenylthieno[2,3-b][1]benzothiol-1-amine;N-phenylaniline
CID 165105725
3-N,3-N-bis[3-(1-benzothiophen-3-yl)phenyl]-1-N,1-N-bis(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 171429939
3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine
CID 142466948
1-N,5-N-bis[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,5-N-diphenylnaphthalene-1,5-diamine
CID 20754061
N-(2,4-dimethylphenyl)-2,4-dimethyl-N-phenylaniline
CID 86720787
1-N-dibenzothiophen-4-yl-6-N-(7-methyldibenzothiophen-4-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 170062740

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-N-(6-methyl-1-benzothiophen-3-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The IUPAC name of 2-chloro-3-N-(6-methyl-1-benzothiophen-3-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (CID 161400341) is 2-chloro-3-N-(6-methyl-1-benzothiophen-3-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.
What is the SMILES notation for 2-chloro-3-N-(6-methyl-1-benzothiophen-3-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The canonical SMILES for 2-chloro-3-N-(6-methyl-1-benzothiophen-3-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is Cc1ccc2c(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccccc4)c3Cl)csc2c1.
What is the InChIKey of 2-chloro-3-N-(6-methyl-1-benzothiophen-3-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The InChIKey is DRINCAKYBVQYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClN2S/c1-24-20-21-28-31(23-37-32(28)22-24)36(27-16-9-4-10-17-27)30-19-11-18-29(33(30)34)35(25-12-5-2-6-13-25)26-14-7-3-8-15-26/h2-23H,1H3.
What are the key properties of 2-chloro-3-N-(6-methyl-1-benzothiophen-3-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
2-chloro-3-N-(6-methyl-1-benzothiophen-3-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine has a molecular weight of 517.10 g/mol, XLogP of 10.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-N-(6-methyl-1-benzothiophen-3-yl)-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is sourced from PubChem (CID 161400341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).