3,6-dichloro-N-(4-chlorophenyl)-1-benzothiophen-2-amine

C14H8Cl3NS — CID 16639290

IUPAC3,6-dichloro-N-(4-chlorophenyl)-1-benzothiophen-2-amine
SMILESClc1ccc(Nc2sc3cc(Cl)ccc3c2Cl)cc1
InChIInChI=1S/C14H8Cl3NS/c15-8-1-4-10(5-2-8)18-14-13(17)11-6-3-9(16)7-12(11)19-14/h1-7,18H
InChIKeyILEWKUKYJOAIJB-UHFFFAOYSA-N
MW328.65 g/mol
LogP6.61
Rot. Bonds2

About 3,6-dichloro-N-(4-chlorophenyl)-1-benzothiophen-2-amine

3,6-dichloro-N-(4-chlorophenyl)-1-benzothiophen-2-amine (PubChem CID 16639290) has the molecular formula C14H8Cl3NS and a molecular weight of 328.65 g/mol. Its IUPAC name is 3,6-dichloro-N-(4-chlorophenyl)-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3,6-dichloro-N-(4-chlorophenyl)-1-benzothiophen-2-amine
PubChem CID16639290
Molecular FormulaC14H8Cl3NS
Molecular Weight328.65 g/mol
Exact Mass326.94
IUPAC Name3,6-dichloro-N-(4-chlorophenyl)-1-benzothiophen-2-amine
SMILESClc1ccc(Nc2sc3cc(Cl)ccc3c2Cl)cc1
InChIInChI=1S/C14H8Cl3NS/c15-8-1-4-10(5-2-8)18-14-13(17)11-6-3-9(16)7-12(11)19-14/h1-7,18H
InChIKeyILEWKUKYJOAIJB-UHFFFAOYSA-N
XLogP6.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.65
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-(4-chlorophenyl)-1-benzothiophen-2-amine?
The IUPAC name of 3,6-dichloro-N-(4-chlorophenyl)-1-benzothiophen-2-amine (CID 16639290) is 3,6-dichloro-N-(4-chlorophenyl)-1-benzothiophen-2-amine.
What is the SMILES notation for 3,6-dichloro-N-(4-chlorophenyl)-1-benzothiophen-2-amine?
The canonical SMILES for 3,6-dichloro-N-(4-chlorophenyl)-1-benzothiophen-2-amine is Clc1ccc(Nc2sc3cc(Cl)ccc3c2Cl)cc1.
What is the InChIKey of 3,6-dichloro-N-(4-chlorophenyl)-1-benzothiophen-2-amine?
The InChIKey is ILEWKUKYJOAIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3NS/c15-8-1-4-10(5-2-8)18-14-13(17)11-6-3-9(16)7-12(11)19-14/h1-7,18H.
What are the key properties of 3,6-dichloro-N-(4-chlorophenyl)-1-benzothiophen-2-amine?
3,6-dichloro-N-(4-chlorophenyl)-1-benzothiophen-2-amine has a molecular weight of 328.65 g/mol, XLogP of 6.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-(4-chlorophenyl)-1-benzothiophen-2-amine is sourced from PubChem (CID 16639290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).