N-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

C21H24N2O2S2 — CID 56510240

IUPACN-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESCN(CCN1CCCC1)C(=O)c1oc2ccccc2c1CSc1cccs1
InChIInChI=1S/C21H24N2O2S2/c1-22(12-13-23-10-4-5-11-23)21(24)20-17(15-27-19-9-6-14-26-19)16-7-2-3-8-18(16)25-20/h2-3,6-9,14H,4-5,10-13,15H2,1H3
InChIKeyIOQLRFXKRRNDET-UHFFFAOYSA-N
MW400.57 g/mol
LogP4.95
Rot. Bonds7

About N-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide

N-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 56510240) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is N-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
PubChem CID56510240
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC NameN-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
SMILESCN(CCN1CCCC1)C(=O)c1oc2ccccc2c1CSc1cccs1
InChIInChI=1S/C21H24N2O2S2/c1-22(12-13-23-10-4-5-11-23)21(24)20-17(15-27-19-9-6-14-26-19)16-7-2-3-8-18(16)25-20/h2-3,6-9,14H,4-5,10-13,15H2,1H3
InChIKeyIOQLRFXKRRNDET-UHFFFAOYSA-N
XLogP4.95
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-N-methyl-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 119654016
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 86948705
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
(3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
CID 119577819
N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 120831036
N-butyl-N-methyl-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 32903669
N-(oxolan-3-yl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 75431650
N-(1H-pyrazol-5-ylmethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 47082031
N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 119614460
N-(2-amino-1-cyclopropylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119614459
[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 39754453

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The IUPAC name of N-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide (CID 56510240) is N-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is CN(CCN1CCCC1)C(=O)c1oc2ccccc2c1CSc1cccs1.
What is the InChIKey of N-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
The InChIKey is IOQLRFXKRRNDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-22(12-13-23-10-4-5-11-23)21(24)20-17(15-27-19-9-6-14-26-19)16-7-2-3-8-18(16)25-20/h2-3,6-9,14H,4-5,10-13,15H2,1H3.
What are the key properties of N-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide?
N-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 400.57 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 56510240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).