(3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride

C19H21ClN2O2S2 — CID 119577819

IUPAC(3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
SMILESCC1CN(C(=O)c2oc3ccccc3c2CSc2cccs2)CCN1.Cl
InChIInChI=1S/C19H20N2O2S2.ClH/c1-13-11-21(9-8-20-13)19(22)18-15(12-25-17-7-4-10-24-17)14-5-2-3-6-16(14)23-18;/h2-7,10,13,20H,8-9,11-12H2,1H3;1H
InChIKeyFDTSVQIABPHUMD-UHFFFAOYSA-N
MW408.98 g/mol
LogP4.64
Rot. Bonds4

About (3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride

(3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride (PubChem CID 119577819) has the molecular formula C19H21ClN2O2S2 and a molecular weight of 408.98 g/mol. Its IUPAC name is (3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
PubChem CID119577819
Molecular FormulaC19H21ClN2O2S2
Molecular Weight408.98 g/mol
Exact Mass408.07
IUPAC Name(3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
SMILESCC1CN(C(=O)c2oc3ccccc3c2CSc2cccs2)CCN1.Cl
InChIInChI=1S/C19H20N2O2S2.ClH/c1-13-11-21(9-8-20-13)19(22)18-15(12-25-17-7-4-10-24-17)14-5-2-3-6-16(14)23-18;/h2-7,10,13,20H,8-9,11-12H2,1H3;1H
InChIKeyFDTSVQIABPHUMD-UHFFFAOYSA-N
XLogP4.64
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.98
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-diazepan-1-yl-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 119415677
[4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
CID 119561189
N-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 56510240
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 86948705
N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 120831036
N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119614459
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]methanone
CID 52516268
N-(oxolan-3-yl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 75431650
N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 119614460
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride
CID 119412632
(3R)-1-[3-[(2-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carbonyl]pyrrolidine-3-carboxamide
CID 97017396
[2-(3-methylpiperazine-1-carbonyl)phenyl]-thiophen-2-ylmethanone;hydrochloride
CID 119579880

Frequently Asked Questions

What is the IUPAC name of (3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride?
The IUPAC name of (3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride (CID 119577819) is (3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride.
What is the SMILES notation for (3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride?
The canonical SMILES for (3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride is CC1CN(C(=O)c2oc3ccccc3c2CSc2cccs2)CCN1.Cl.
What is the InChIKey of (3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride?
The InChIKey is FDTSVQIABPHUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S2.ClH/c1-13-11-21(9-8-20-13)19(22)18-15(12-25-17-7-4-10-24-17)14-5-2-3-6-16(14)23-18;/h2-7,10,13,20H,8-9,11-12H2,1H3;1H.
What are the key properties of (3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride?
(3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride has a molecular weight of 408.98 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride is sourced from PubChem (CID 119577819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).