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

C22H26ClNS — CID 21315885

IUPACN,N-dibutyl-2-(4-chlorophenyl)-1-benzothiophen-3-amine
SMILESCCCCN(CCCC)c1c(-c2ccc(Cl)cc2)sc2ccccc12
InChIInChI=1S/C22H26ClNS/c1-3-5-15-24(16-6-4-2)21-19-9-7-8-10-20(19)25-22(21)17-11-13-18(23)14-12-17/h7-14H,3-6,15-16H2,1-2H3
InChIKeyLWEOWCBYNSKSMH-UHFFFAOYSA-N
MW371.98 g/mol
LogP7.63
Rot. Bonds8

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

N,N-dibutyl-2-(4-chlorophenyl)-1-benzothiophen-3-amine (PubChem CID 21315885) has the molecular formula C22H26ClNS and a molecular weight of 371.98 g/mol. Its IUPAC name is N,N-dibutyl-2-(4-chlorophenyl)-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN,N-dibutyl-2-(4-chlorophenyl)-1-benzothiophen-3-amine
PubChem CID21315885
Molecular FormulaC22H26ClNS
Molecular Weight371.98 g/mol
Exact Mass371.15
IUPAC NameN,N-dibutyl-2-(4-chlorophenyl)-1-benzothiophen-3-amine
SMILESCCCCN(CCCC)c1c(-c2ccc(Cl)cc2)sc2ccccc12
InChIInChI=1S/C22H26ClNS/c1-3-5-15-24(16-6-4-2)21-19-9-7-8-10-20(19)25-22(21)17-11-13-18(23)14-12-17/h7-14H,3-6,15-16H2,1-2H3
InChIKeyLWEOWCBYNSKSMH-UHFFFAOYSA-N
XLogP7.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.98
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-(4-chlorophenyl)-1-benzothiophen-3-amine?
The IUPAC name of N,N-dibutyl-2-(4-chlorophenyl)-1-benzothiophen-3-amine (CID 21315885) is N,N-dibutyl-2-(4-chlorophenyl)-1-benzothiophen-3-amine.
What is the SMILES notation for N,N-dibutyl-2-(4-chlorophenyl)-1-benzothiophen-3-amine?
The canonical SMILES for N,N-dibutyl-2-(4-chlorophenyl)-1-benzothiophen-3-amine is CCCCN(CCCC)c1c(-c2ccc(Cl)cc2)sc2ccccc12.
What is the InChIKey of N,N-dibutyl-2-(4-chlorophenyl)-1-benzothiophen-3-amine?
The InChIKey is LWEOWCBYNSKSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNS/c1-3-5-15-24(16-6-4-2)21-19-9-7-8-10-20(19)25-22(21)17-11-13-18(23)14-12-17/h7-14H,3-6,15-16H2,1-2H3.
What are the key properties of N,N-dibutyl-2-(4-chlorophenyl)-1-benzothiophen-3-amine?
N,N-dibutyl-2-(4-chlorophenyl)-1-benzothiophen-3-amine has a molecular weight of 371.98 g/mol, XLogP of 7.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-(4-chlorophenyl)-1-benzothiophen-3-amine is sourced from PubChem (CID 21315885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).