2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)aniline

C24H17Cl2NOS2 — CID 167581161

IUPAC2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)aniline
SMILESCOc1ccc2c(-c3cccc(-c4c(Cl)sc5cc(C)ccc45)c3N)c(Cl)sc2c1
InChIInChI=1S/C24H17Cl2NOS2/c1-12-6-8-14-18(10-12)29-23(25)20(14)16-4-3-5-17(22(16)27)21-15-9-7-13(28-2)11-19(15)30-24(21)26/h3-11H,27H2,1-2H3
InChIKeyGVAOBEHKHBOIEO-UHFFFAOYSA-N
MW470.45 g/mol
LogP8.66
Rot. Bonds3

About 2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)aniline

2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)aniline (PubChem CID 167581161) has the molecular formula C24H17Cl2NOS2 and a molecular weight of 470.45 g/mol. Its IUPAC name is 2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)aniline.

Molecular Properties

Compound Name2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)aniline
PubChem CID167581161
Molecular FormulaC24H17Cl2NOS2
Molecular Weight470.45 g/mol
Exact Mass469.01
IUPAC Name2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)aniline
SMILESCOc1ccc2c(-c3cccc(-c4c(Cl)sc5cc(C)ccc45)c3N)c(Cl)sc2c1
InChIInChI=1S/C24H17Cl2NOS2/c1-12-6-8-14-18(10-12)29-23(25)20(14)16-4-3-5-17(22(16)27)21-15-9-7-13(28-2)11-19(15)30-24(21)26/h3-11H,27H2,1-2H3
InChIKeyGVAOBEHKHBOIEO-UHFFFAOYSA-N
XLogP8.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)-4-phenylaniline;6-methoxy-20-methyl-13-phenyl-3,23-dithia-1-azaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2(10),4(9),5,7,11,13,15(25),16(24),17(22),18,20-undecaene
CID 167710660
2-chloro-3-(chloromethyl)-6-methoxy-1-benzothiophene
CID 130969587
7-methoxy-2-(4-methylphenyl)thiochromen-4-one
CID 154713863
2-chloro-3-fluoro-6-methyl-1-benzothiophene
CID 129075511
6-methoxy-2,3-diphenyl-1-benzothiophene
CID 13013583
3-amino-6-methoxy-1-benzothiophene-2-carboxylic acid
CID 57099213
20-methoxy-6-methyl-9,23-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene
CID 167615178
(2,6-dimethylphenyl) 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 3284691
6-methoxy-2-nitro-1-benzothiophen-3-amine
CID 19800047
3-chloro-N-(3-chloro-2-methylphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 1013923
1,3-dichloro-2-(2-chloro-4-methoxyphenyl)benzene
CID 119018458
6-bromo-3-methoxydibenzothiophene
CID 54757061

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)aniline?
The IUPAC name of 2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)aniline (CID 167581161) is 2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)aniline.
What is the SMILES notation for 2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)aniline?
The canonical SMILES for 2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)aniline is COc1ccc2c(-c3cccc(-c4c(Cl)sc5cc(C)ccc45)c3N)c(Cl)sc2c1.
What is the InChIKey of 2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)aniline?
The InChIKey is GVAOBEHKHBOIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2NOS2/c1-12-6-8-14-18(10-12)29-23(25)20(14)16-4-3-5-17(22(16)27)21-15-9-7-13(28-2)11-19(15)30-24(21)26/h3-11H,27H2,1-2H3.
What are the key properties of 2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)aniline?
2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)aniline has a molecular weight of 470.45 g/mol, XLogP of 8.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methoxy-1-benzothiophen-3-yl)-6-(2-chloro-6-methyl-1-benzothiophen-3-yl)aniline is sourced from PubChem (CID 167581161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).