2-(2-chlorophenyl)-N,N-dimethyl-1-benzothiophen-3-amine

C16H14ClNS — CID 16638368

IUPAC2-(2-chlorophenyl)-N,N-dimethyl-1-benzothiophen-3-amine
SMILESCN(C)c1c(-c2ccccc2Cl)sc2ccccc12
InChIInChI=1S/C16H14ClNS/c1-18(2)15-12-8-4-6-10-14(12)19-16(15)11-7-3-5-9-13(11)17/h3-10H,1-2H3
InChIKeyIXHOKDFUBQMUEZ-UHFFFAOYSA-N
MW287.81 g/mol
LogP5.29
Rot. Bonds2

About 2-(2-chlorophenyl)-N,N-dimethyl-1-benzothiophen-3-amine

2-(2-chlorophenyl)-N,N-dimethyl-1-benzothiophen-3-amine (PubChem CID 16638368) has the molecular formula C16H14ClNS and a molecular weight of 287.81 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N,N-dimethyl-1-benzothiophen-3-amine.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N,N-dimethyl-1-benzothiophen-3-amine
PubChem CID16638368
Molecular FormulaC16H14ClNS
Molecular Weight287.81 g/mol
Exact Mass287.05
IUPAC Name2-(2-chlorophenyl)-N,N-dimethyl-1-benzothiophen-3-amine
SMILESCN(C)c1c(-c2ccccc2Cl)sc2ccccc12
InChIInChI=1S/C16H14ClNS/c1-18(2)15-12-8-4-6-10-14(12)19-16(15)11-7-3-5-9-13(11)17/h3-10H,1-2H3
InChIKeyIXHOKDFUBQMUEZ-UHFFFAOYSA-N
XLogP5.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.81
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N,N-dimethyl-1-benzothiophen-3-amine?
The IUPAC name of 2-(2-chlorophenyl)-N,N-dimethyl-1-benzothiophen-3-amine (CID 16638368) is 2-(2-chlorophenyl)-N,N-dimethyl-1-benzothiophen-3-amine.
What is the SMILES notation for 2-(2-chlorophenyl)-N,N-dimethyl-1-benzothiophen-3-amine?
The canonical SMILES for 2-(2-chlorophenyl)-N,N-dimethyl-1-benzothiophen-3-amine is CN(C)c1c(-c2ccccc2Cl)sc2ccccc12.
What is the InChIKey of 2-(2-chlorophenyl)-N,N-dimethyl-1-benzothiophen-3-amine?
The InChIKey is IXHOKDFUBQMUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNS/c1-18(2)15-12-8-4-6-10-14(12)19-16(15)11-7-3-5-9-13(11)17/h3-10H,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-N,N-dimethyl-1-benzothiophen-3-amine?
2-(2-chlorophenyl)-N,N-dimethyl-1-benzothiophen-3-amine has a molecular weight of 287.81 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N,N-dimethyl-1-benzothiophen-3-amine is sourced from PubChem (CID 16638368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).