N-[3-(4-chlorophenyl)cyclobutyl]-1-benzothiophen-5-amine

C18H16ClNS — CID 43687886

IUPACN-[3-(4-chlorophenyl)cyclobutyl]-1-benzothiophen-5-amine
SMILESClc1ccc(C2CC(Nc3ccc4sccc4c3)C2)cc1
InChIInChI=1S/C18H16ClNS/c19-15-3-1-12(2-4-15)14-10-17(11-14)20-16-5-6-18-13(9-16)7-8-21-18/h1-9,14,17,20H,10-11H2
InChIKeyOIXQORCOCJXYHM-UHFFFAOYSA-N
MW313.85 g/mol
LogP5.91
Rot. Bonds3

About N-[3-(4-chlorophenyl)cyclobutyl]-1-benzothiophen-5-amine

N-[3-(4-chlorophenyl)cyclobutyl]-1-benzothiophen-5-amine (PubChem CID 43687886) has the molecular formula C18H16ClNS and a molecular weight of 313.85 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)cyclobutyl]-1-benzothiophen-5-amine.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)cyclobutyl]-1-benzothiophen-5-amine
PubChem CID43687886
Molecular FormulaC18H16ClNS
Molecular Weight313.85 g/mol
Exact Mass313.07
IUPAC NameN-[3-(4-chlorophenyl)cyclobutyl]-1-benzothiophen-5-amine
SMILESClc1ccc(C2CC(Nc3ccc4sccc4c3)C2)cc1
InChIInChI=1S/C18H16ClNS/c19-15-3-1-12(2-4-15)14-10-17(11-14)20-16-5-6-18-13(9-16)7-8-21-18/h1-9,14,17,20H,10-11H2
InChIKeyOIXQORCOCJXYHM-UHFFFAOYSA-N
XLogP5.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.85
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)cyclobutyl]-1-benzothiophen-5-amine?
The IUPAC name of N-[3-(4-chlorophenyl)cyclobutyl]-1-benzothiophen-5-amine (CID 43687886) is N-[3-(4-chlorophenyl)cyclobutyl]-1-benzothiophen-5-amine.
What is the SMILES notation for N-[3-(4-chlorophenyl)cyclobutyl]-1-benzothiophen-5-amine?
The canonical SMILES for N-[3-(4-chlorophenyl)cyclobutyl]-1-benzothiophen-5-amine is Clc1ccc(C2CC(Nc3ccc4sccc4c3)C2)cc1.
What is the InChIKey of N-[3-(4-chlorophenyl)cyclobutyl]-1-benzothiophen-5-amine?
The InChIKey is OIXQORCOCJXYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNS/c19-15-3-1-12(2-4-15)14-10-17(11-14)20-16-5-6-18-13(9-16)7-8-21-18/h1-9,14,17,20H,10-11H2.
What are the key properties of N-[3-(4-chlorophenyl)cyclobutyl]-1-benzothiophen-5-amine?
N-[3-(4-chlorophenyl)cyclobutyl]-1-benzothiophen-5-amine has a molecular weight of 313.85 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)cyclobutyl]-1-benzothiophen-5-amine is sourced from PubChem (CID 43687886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).