2-(1-benzothiophen-7-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride

C21H29ClN2OS — CID 45260036

IUPAC2-(1-benzothiophen-7-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
SMILESCN(C(=O)Cc1cccc2ccsc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIInChI=1S/C21H28N2OS.ClH/c1-22(18-9-2-3-10-19(18)23-12-4-5-13-23)20(24)15-17-8-6-7-16-11-14-25-21(16)17;/h6-8,11,14,18-19H,2-5,9-10,12-13,15H2,1H3;1H/t18-,19-;/m1./s1
InChIKeyHTPHAKQKMUZJJO-STYNFMPRSA-N
MW393.00 g/mol
LogP4.73
Rot. Bonds4

About 2-(1-benzothiophen-7-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride

2-(1-benzothiophen-7-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride (PubChem CID 45260036) has the molecular formula C21H29ClN2OS and a molecular weight of 393.00 g/mol. Its IUPAC name is 2-(1-benzothiophen-7-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(1-benzothiophen-7-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
PubChem CID45260036
Molecular FormulaC21H29ClN2OS
Molecular Weight393.00 g/mol
Exact Mass392.17
IUPAC Name2-(1-benzothiophen-7-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride
SMILESCN(C(=O)Cc1cccc2ccsc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIInChI=1S/C21H28N2OS.ClH/c1-22(18-9-2-3-10-19(18)23-12-4-5-13-23)20(24)15-17-8-6-7-16-11-14-25-21(16)17;/h6-8,11,14,18-19H,2-5,9-10,12-13,15H2,1H3;1H/t18-,19-;/m1./s1
InChIKeyHTPHAKQKMUZJJO-STYNFMPRSA-N
XLogP4.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.00
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-7-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
The IUPAC name of 2-(1-benzothiophen-7-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride (CID 45260036) is 2-(1-benzothiophen-7-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(1-benzothiophen-7-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
The canonical SMILES for 2-(1-benzothiophen-7-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride is CN(C(=O)Cc1cccc2ccsc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl.
What is the InChIKey of 2-(1-benzothiophen-7-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
The InChIKey is HTPHAKQKMUZJJO-STYNFMPRSA-N. The full InChI is InChI=1S/C21H28N2OS.ClH/c1-22(18-9-2-3-10-19(18)23-12-4-5-13-23)20(24)15-17-8-6-7-16-11-14-25-21(16)17;/h6-8,11,14,18-19H,2-5,9-10,12-13,15H2,1H3;1H/t18-,19-;/m1./s1.
What are the key properties of 2-(1-benzothiophen-7-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride?
2-(1-benzothiophen-7-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride has a molecular weight of 393.00 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-7-yl)-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide;hydrochloride is sourced from PubChem (CID 45260036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).