N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride

C18H21ClN2O2S2 — CID 120831036

IUPACN-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
SMILESCNC(C)CNC(=O)c1oc2ccccc2c1CSc1cccs1.Cl
InChIInChI=1S/C18H20N2O2S2.ClH/c1-12(19-2)10-20-18(21)17-14(11-24-16-8-5-9-23-16)13-6-3-4-7-15(13)22-17;/h3-9,12,19H,10-11H2,1-2H3,(H,20,21);1H
InChIKeyUOEUPCGTPCZCLC-UHFFFAOYSA-N
MW396.97 g/mol
LogP4.55
Rot. Bonds7

About N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride

N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride (PubChem CID 120831036) has the molecular formula C18H21ClN2O2S2 and a molecular weight of 396.97 g/mol. Its IUPAC name is N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
PubChem CID120831036
Molecular FormulaC18H21ClN2O2S2
Molecular Weight396.97 g/mol
Exact Mass396.07
IUPAC NameN-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
SMILESCNC(C)CNC(=O)c1oc2ccccc2c1CSc1cccs1.Cl
InChIInChI=1S/C18H20N2O2S2.ClH/c1-12(19-2)10-20-18(21)17-14(11-24-16-8-5-9-23-16)13-6-3-4-7-15(13)22-17;/h3-9,12,19H,10-11H2,1-2H3,(H,20,21);1H
InChIKeyUOEUPCGTPCZCLC-UHFFFAOYSA-N
XLogP4.55
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.97
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119614459
N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 119614460
N-(1H-pyrazol-5-ylmethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 47082031
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 86948705
[4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
CID 119561189
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 119654016
N-(oxolan-3-yl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 75431650
N-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 56510240
(3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
CID 119577819
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-N-[3-(thiophene-2-carbonylamino)propyl]-1-benzofuran-2-carboxamide
CID 60610176
1,4-diazepan-1-yl-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 119415677
N-[2-(methylamino)propyl]-2-thiophen-2-ylacetamide;hydrochloride
CID 120827269

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride (CID 120831036) is N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride is CNC(C)CNC(=O)c1oc2ccccc2c1CSc1cccs1.Cl.
What is the InChIKey of N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride?
The InChIKey is UOEUPCGTPCZCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S2.ClH/c1-12(19-2)10-20-18(21)17-14(11-24-16-8-5-9-23-16)13-6-3-4-7-15(13)22-17;/h3-9,12,19H,10-11H2,1-2H3,(H,20,21);1H.
What are the key properties of N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride?
N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride has a molecular weight of 396.97 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 120831036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).