N-(1-benzothiophen-2-ylmethyl)-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine

C22H19ClN2S — CID 71682789

IUPACN-(1-benzothiophen-2-ylmethyl)-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine
SMILESClc1ccc(CN(Cc2cccnc2)Cc2cc3ccccc3s2)cc1
InChIInChI=1S/C22H19ClN2S/c23-20-9-7-17(8-10-20)14-25(15-18-4-3-11-24-13-18)16-21-12-19-5-1-2-6-22(19)26-21/h1-13H,14-16H2
InChIKeyXRRLEKAXXXFSNM-UHFFFAOYSA-N
MW378.93 g/mol
LogP6.15
Rot. Bonds6

About N-(1-benzothiophen-2-ylmethyl)-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine

N-(1-benzothiophen-2-ylmethyl)-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 71682789) has the molecular formula C22H19ClN2S and a molecular weight of 378.93 g/mol. Its IUPAC name is N-(1-benzothiophen-2-ylmethyl)-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound NameN-(1-benzothiophen-2-ylmethyl)-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine
PubChem CID71682789
Molecular FormulaC22H19ClN2S
Molecular Weight378.93 g/mol
Exact Mass378.10
IUPAC NameN-(1-benzothiophen-2-ylmethyl)-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine
SMILESClc1ccc(CN(Cc2cccnc2)Cc2cc3ccccc3s2)cc1
InChIInChI=1S/C22H19ClN2S/c23-20-9-7-17(8-10-20)14-25(15-18-4-3-11-24-13-18)16-21-12-19-5-1-2-6-22(19)26-21/h1-13H,14-16H2
InChIKeyXRRLEKAXXXFSNM-UHFFFAOYSA-N
XLogP6.15
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.93
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-2-ylmethyl)-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of N-(1-benzothiophen-2-ylmethyl)-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine (CID 71682789) is N-(1-benzothiophen-2-ylmethyl)-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for N-(1-benzothiophen-2-ylmethyl)-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for N-(1-benzothiophen-2-ylmethyl)-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine is Clc1ccc(CN(Cc2cccnc2)Cc2cc3ccccc3s2)cc1.
What is the InChIKey of N-(1-benzothiophen-2-ylmethyl)-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is XRRLEKAXXXFSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2S/c23-20-9-7-17(8-10-20)14-25(15-18-4-3-11-24-13-18)16-21-12-19-5-1-2-6-22(19)26-21/h1-13H,14-16H2.
What are the key properties of N-(1-benzothiophen-2-ylmethyl)-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine?
N-(1-benzothiophen-2-ylmethyl)-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 378.93 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-2-ylmethyl)-1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 71682789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).