(2,3-dimethylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride

C16H25ClN2OS — CID 120570226

IUPAC(2,3-dimethylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
SMILESCC1CCc2sc(C(=O)N3CCNC(C)C3C)cc2C1.Cl
InChIInChI=1S/C16H24N2OS.ClH/c1-10-4-5-14-13(8-10)9-15(20-14)16(19)18-7-6-17-11(2)12(18)3;/h9-12,17H,4-8H2,1-3H3;1H
InChIKeyAISRIQLMNKNXIX-UHFFFAOYSA-N
MW328.91 g/mol
LogP3.12
Rot. Bonds1

About (2,3-dimethylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride

(2,3-dimethylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride (PubChem CID 120570226) has the molecular formula C16H25ClN2OS and a molecular weight of 328.91 g/mol. Its IUPAC name is (2,3-dimethylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(2,3-dimethylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
PubChem CID120570226
Molecular FormulaC16H25ClN2OS
Molecular Weight328.91 g/mol
Exact Mass328.14
IUPAC Name(2,3-dimethylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
SMILESCC1CCc2sc(C(=O)N3CCNC(C)C3C)cc2C1.Cl
InChIInChI=1S/C16H24N2OS.ClH/c1-10-4-5-14-13(8-10)9-15(20-14)16(19)18-7-6-17-11(2)12(18)3;/h9-12,17H,4-8H2,1-3H3;1H
InChIKeyAISRIQLMNKNXIX-UHFFFAOYSA-N
XLogP3.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.91
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride?
The IUPAC name of (2,3-dimethylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride (CID 120570226) is (2,3-dimethylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for (2,3-dimethylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for (2,3-dimethylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride is CC1CCc2sc(C(=O)N3CCNC(C)C3C)cc2C1.Cl.
What is the InChIKey of (2,3-dimethylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride?
The InChIKey is AISRIQLMNKNXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS.ClH/c1-10-4-5-14-13(8-10)9-15(20-14)16(19)18-7-6-17-11(2)12(18)3;/h9-12,17H,4-8H2,1-3H3;1H.
What are the key properties of (2,3-dimethylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride?
(2,3-dimethylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride has a molecular weight of 328.91 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylpiperazin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120570226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).