(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

C19H26ClN3O2S — CID 120997914

IUPAC(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCOc1ccc2sc(C(=O)N3CCC(N4CCNCC4)C3)c(C)c2c1.Cl
InChIInChI=1S/C19H25N3O2S.ClH/c1-13-16-11-15(24-2)3-4-17(16)25-18(13)19(23)22-8-5-14(12-22)21-9-6-20-7-10-21;/h3-4,11,14,20H,5-10,12H2,1-2H3;1H
InChIKeyKFJBBYQZOVQFAN-UHFFFAOYSA-N
MW395.96 g/mol
LogP2.76
Rot. Bonds3

About (5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride

(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (PubChem CID 120997914) has the molecular formula C19H26ClN3O2S and a molecular weight of 395.96 g/mol. Its IUPAC name is (5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
PubChem CID120997914
Molecular FormulaC19H26ClN3O2S
Molecular Weight395.96 g/mol
Exact Mass395.14
IUPAC Name(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
SMILESCOc1ccc2sc(C(=O)N3CCC(N4CCNCC4)C3)c(C)c2c1.Cl
InChIInChI=1S/C19H25N3O2S.ClH/c1-13-16-11-15(24-2)3-4-17(16)25-18(13)19(23)22-8-5-14(12-22)21-9-6-20-7-10-21;/h3-4,11,14,20H,5-10,12H2,1-2H3;1H
InChIKeyKFJBBYQZOVQFAN-UHFFFAOYSA-N
XLogP2.76
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.96
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methoxy-5-methylthiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995788
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 124611699
[3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 126783787
(5-methoxy-3-methyl-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545231
1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpiperidin-4-one
CID 126789375
(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-methylsulfonylpiperidin-1-yl)methanone
CID 136531563
4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid
CID 119239356
(2,3-dimethylpiperazin-1-yl)-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 120570048
[3-(methoxymethyl)thiophen-2-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120994475
2-(4-methoxyphenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 120996072
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997868
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120808296

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The IUPAC name of (5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride (CID 120997914) is (5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for (5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The canonical SMILES for (5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is COc1ccc2sc(C(=O)N3CCC(N4CCNCC4)C3)c(C)c2c1.Cl.
What is the InChIKey of (5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
The InChIKey is KFJBBYQZOVQFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S.ClH/c1-13-16-11-15(24-2)3-4-17(16)25-18(13)19(23)22-8-5-14(12-22)21-9-6-20-7-10-21;/h3-4,11,14,20H,5-10,12H2,1-2H3;1H.
What are the key properties of (5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride?
(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride has a molecular weight of 395.96 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120997914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).