N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride

C19H21ClN2O2S2 — CID 119614459

IUPACN-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
SMILESCl.NCC(NC(=O)c1oc2ccccc2c1CSc1cccs1)C1CC1
InChIInChI=1S/C19H20N2O2S2.ClH/c20-10-15(12-7-8-12)21-19(22)18-14(11-25-17-6-3-9-24-17)13-4-1-2-5-16(13)23-18;/h1-6,9,12,15H,7-8,10-11,20H2,(H,21,22);1H
InChIKeyCZTNJOSFTUOUIU-UHFFFAOYSA-N
MW408.98 g/mol
LogP4.68
Rot. Bonds7

About N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride

N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride (PubChem CID 119614459) has the molecular formula C19H21ClN2O2S2 and a molecular weight of 408.98 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
PubChem CID119614459
Molecular FormulaC19H21ClN2O2S2
Molecular Weight408.98 g/mol
Exact Mass408.07
IUPAC NameN-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
SMILESCl.NCC(NC(=O)c1oc2ccccc2c1CSc1cccs1)C1CC1
InChIInChI=1S/C19H20N2O2S2.ClH/c20-10-15(12-7-8-12)21-19(22)18-14(11-25-17-6-3-9-24-17)13-4-1-2-5-16(13)23-18;/h1-6,9,12,15H,7-8,10-11,20H2,(H,21,22);1H
InChIKeyCZTNJOSFTUOUIU-UHFFFAOYSA-N
XLogP4.68
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.98
LogP ≤ 54.68
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
CID 119614460
N-(2-amino-1-cyclopropylethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 119617081
N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 120831036
N-(oxolan-3-yl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 75431650
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-(2-amino-1-cyclohexylethyl)-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119592038
N-(1H-pyrazol-5-ylmethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 47082031
N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 119654016
(3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
CID 119577819
1,4-diazepan-1-yl-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 119415677
N-(2-amino-1-cyclopropylethyl)-4-methyl-2-oxochromene-3-carboxamide
CID 119616565

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride?
The IUPAC name of N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride (CID 119614459) is N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride?
The canonical SMILES for N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride is Cl.NCC(NC(=O)c1oc2ccccc2c1CSc1cccs1)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride?
The InChIKey is CZTNJOSFTUOUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S2.ClH/c20-10-15(12-7-8-12)21-19(22)18-14(11-25-17-6-3-9-24-17)13-4-1-2-5-16(13)23-18;/h1-6,9,12,15H,7-8,10-11,20H2,(H,21,22);1H.
What are the key properties of N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride?
N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride has a molecular weight of 408.98 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 119614459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).