2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-[methyl(2-thiophen-2-ylethyl)amino]cyclohexyl]acetamide;hydrochloride

C24H31ClN2OS2 — CID 45262924

IUPAC2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-[methyl(2-thiophen-2-ylethyl)amino]cyclohexyl]acetamide;hydrochloride
SMILESCN(CCc1cccs1)[C@@H]1CCCC[C@H]1N(C)C(=O)Cc1cccc2sccc12.Cl
InChIInChI=1S/C24H30N2OS2.ClH/c1-25(14-12-19-8-6-15-28-19)21-9-3-4-10-22(21)26(2)24(27)17-18-7-5-11-23-20(18)13-16-29-23;/h5-8,11,13,15-16,21-22H,3-4,9-10,12,14,17H2,1-2H3;1H/t21-,22-;/m1./s1
InChIKeyXQOYYWCXNYHJTE-HLUKFBSCSA-N
MW463.11 g/mol
LogP5.87
Rot. Bonds7

About 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-[methyl(2-thiophen-2-ylethyl)amino]cyclohexyl]acetamide;hydrochloride

2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-[methyl(2-thiophen-2-ylethyl)amino]cyclohexyl]acetamide;hydrochloride (PubChem CID 45262924) has the molecular formula C24H31ClN2OS2 and a molecular weight of 463.11 g/mol. Its IUPAC name is 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-[methyl(2-thiophen-2-ylethyl)amino]cyclohexyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-[methyl(2-thiophen-2-ylethyl)amino]cyclohexyl]acetamide;hydrochloride
PubChem CID45262924
Molecular FormulaC24H31ClN2OS2
Molecular Weight463.11 g/mol
Exact Mass462.16
IUPAC Name2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-[methyl(2-thiophen-2-ylethyl)amino]cyclohexyl]acetamide;hydrochloride
SMILESCN(CCc1cccs1)[C@@H]1CCCC[C@H]1N(C)C(=O)Cc1cccc2sccc12.Cl
InChIInChI=1S/C24H30N2OS2.ClH/c1-25(14-12-19-8-6-15-28-19)21-9-3-4-10-22(21)26(2)24(27)17-18-7-5-11-23-20(18)13-16-29-23;/h5-8,11,13,15-16,21-22H,3-4,9-10,12,14,17H2,1-2H3;1H/t21-,22-;/m1./s1
InChIKeyXQOYYWCXNYHJTE-HLUKFBSCSA-N
XLogP5.87
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.11
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-[methyl(2-thiophen-2-ylethyl)amino]cyclohexyl]acetamide;hydrochloride?
The IUPAC name of 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-[methyl(2-thiophen-2-ylethyl)amino]cyclohexyl]acetamide;hydrochloride (CID 45262924) is 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-[methyl(2-thiophen-2-ylethyl)amino]cyclohexyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-[methyl(2-thiophen-2-ylethyl)amino]cyclohexyl]acetamide;hydrochloride?
The canonical SMILES for 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-[methyl(2-thiophen-2-ylethyl)amino]cyclohexyl]acetamide;hydrochloride is CN(CCc1cccs1)[C@@H]1CCCC[C@H]1N(C)C(=O)Cc1cccc2sccc12.Cl.
What is the InChIKey of 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-[methyl(2-thiophen-2-ylethyl)amino]cyclohexyl]acetamide;hydrochloride?
The InChIKey is XQOYYWCXNYHJTE-HLUKFBSCSA-N. The full InChI is InChI=1S/C24H30N2OS2.ClH/c1-25(14-12-19-8-6-15-28-19)21-9-3-4-10-22(21)26(2)24(27)17-18-7-5-11-23-20(18)13-16-29-23;/h5-8,11,13,15-16,21-22H,3-4,9-10,12,14,17H2,1-2H3;1H/t21-,22-;/m1./s1.
What are the key properties of 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-[methyl(2-thiophen-2-ylethyl)amino]cyclohexyl]acetamide;hydrochloride?
2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-[methyl(2-thiophen-2-ylethyl)amino]cyclohexyl]acetamide;hydrochloride has a molecular weight of 463.11 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-4-yl)-N-methyl-N-[(1R,2R)-2-[methyl(2-thiophen-2-ylethyl)amino]cyclohexyl]acetamide;hydrochloride is sourced from PubChem (CID 45262924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).