3-[(2-fluorophenyl)sulfanylmethyl]-N-(pyrrolidin-2-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride

C21H22ClFN2O2S — CID 119514043

IUPAC3-[(2-fluorophenyl)sulfanylmethyl]-N-(pyrrolidin-2-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CCCN1)c1oc2ccccc2c1CSc1ccccc1F
InChIInChI=1S/C21H21FN2O2S.ClH/c22-17-8-2-4-10-19(17)27-13-16-15-7-1-3-9-18(15)26-20(16)21(25)24-12-14-6-5-11-23-14;/h1-4,7-10,14,23H,5-6,11-13H2,(H,24,25);1H
InChIKeyOJQLMJCFPHDWFM-UHFFFAOYSA-N
MW420.94 g/mol
LogP4.77
Rot. Bonds6

About 3-[(2-fluorophenyl)sulfanylmethyl]-N-(pyrrolidin-2-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride

3-[(2-fluorophenyl)sulfanylmethyl]-N-(pyrrolidin-2-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride (PubChem CID 119514043) has the molecular formula C21H22ClFN2O2S and a molecular weight of 420.94 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)sulfanylmethyl]-N-(pyrrolidin-2-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-[(2-fluorophenyl)sulfanylmethyl]-N-(pyrrolidin-2-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
PubChem CID119514043
Molecular FormulaC21H22ClFN2O2S
Molecular Weight420.94 g/mol
Exact Mass420.11
IUPAC Name3-[(2-fluorophenyl)sulfanylmethyl]-N-(pyrrolidin-2-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CCCN1)c1oc2ccccc2c1CSc1ccccc1F
InChIInChI=1S/C21H21FN2O2S.ClH/c22-17-8-2-4-10-19(17)27-13-16-15-7-1-3-9-18(15)26-20(16)21(25)24-12-14-6-5-11-23-14;/h1-4,7-10,14,23H,5-6,11-13H2,(H,24,25);1H
InChIKeyOJQLMJCFPHDWFM-UHFFFAOYSA-N
XLogP4.77
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-fluorophenyl)sulfanylmethyl]-N-piperidin-3-yl-1-benzofuran-2-carboxamide;hydrochloride
CID 119428507
N-(2-amino-1-cyclopropylethyl)-3-[(2-fluorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 119617081
4-methyl-2-oxo-N-(pyrrolidin-2-ylmethyl)chromene-3-carboxamide;hydrochloride
CID 119513544
3-(phenylsulfanylmethyl)-N-(pyrrolidin-2-ylmethyl)furan-2-carboxamide
CID 119512463
3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
CID 3962971
4-(2-fluorophenyl)-2-methyl-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride
CID 119510877
2-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine
CID 84690030
3-[(dimethylamino)methyl]-N-(piperidin-3-ylmethyl)-1-benzofuran-2-carboxamide;dihydrochloride
CID 119462752
N-(cyclopropylmethyl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 30752511
4-oxo-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]chromene-2-carboxamide
CID 104955209
2-bromo-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119511017
2-(2-fluorophenyl)-2-methyl-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119512158

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)sulfanylmethyl]-N-(pyrrolidin-2-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride?
The IUPAC name of 3-[(2-fluorophenyl)sulfanylmethyl]-N-(pyrrolidin-2-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride (CID 119514043) is 3-[(2-fluorophenyl)sulfanylmethyl]-N-(pyrrolidin-2-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-[(2-fluorophenyl)sulfanylmethyl]-N-(pyrrolidin-2-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride?
The canonical SMILES for 3-[(2-fluorophenyl)sulfanylmethyl]-N-(pyrrolidin-2-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride is Cl.O=C(NCC1CCCN1)c1oc2ccccc2c1CSc1ccccc1F.
What is the InChIKey of 3-[(2-fluorophenyl)sulfanylmethyl]-N-(pyrrolidin-2-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride?
The InChIKey is OJQLMJCFPHDWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S.ClH/c22-17-8-2-4-10-19(17)27-13-16-15-7-1-3-9-18(15)26-20(16)21(25)24-12-14-6-5-11-23-14;/h1-4,7-10,14,23H,5-6,11-13H2,(H,24,25);1H.
What are the key properties of 3-[(2-fluorophenyl)sulfanylmethyl]-N-(pyrrolidin-2-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride?
3-[(2-fluorophenyl)sulfanylmethyl]-N-(pyrrolidin-2-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride has a molecular weight of 420.94 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)sulfanylmethyl]-N-(pyrrolidin-2-ylmethyl)-1-benzofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 119514043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).