[(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride

C20H20Cl2N2O2S — CID 119412632

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)c2oc3ccccc3c2CSc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H19ClN2O2S.ClH/c21-13-5-7-15(8-6-13)26-12-17-16-3-1-2-4-18(16)25-19(17)20(24)23-10-9-14(22)11-23;/h1-8,14H,9-12,22H2;1H/t14-;/m1./s1
InChIKeyNTBCLWHNGCEFJW-PFEQFJNWSA-N
MW423.37 g/mol
LogP4.97
Rot. Bonds4

About [(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride

[(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride (PubChem CID 119412632) has the molecular formula C20H20Cl2N2O2S and a molecular weight of 423.37 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride
PubChem CID119412632
Molecular FormulaC20H20Cl2N2O2S
Molecular Weight423.37 g/mol
Exact Mass422.06
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)c2oc3ccccc3c2CSc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H19ClN2O2S.ClH/c21-13-5-7-15(8-6-13)26-12-17-16-3-1-2-4-18(16)25-19(17)20(24)23-10-9-14(22)11-23;/h1-8,14H,9-12,22H2;1H/t14-;/m1./s1
InChIKeyNTBCLWHNGCEFJW-PFEQFJNWSA-N
XLogP4.97
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride with MolForge

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Related Compounds

(3R)-1-[3-[(2-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carbonyl]pyrrolidine-3-carboxamide
CID 97017396
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 119485439
[2-(methylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 29342619
[3-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 119487178
1-[(3S)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119934344
[4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
CID 119561189
1-(3-aminopiperidin-1-yl)-2-(4-chlorophenyl)sulfanylethanone
CID 119379820
[(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
[2-(butan-2-ylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 4537956
(3-aminopyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 59657899
(3-methylpiperazin-1-yl)-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
CID 119577819
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 52536227

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride (CID 119412632) is [(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride is Cl.N[C@@H]1CCN(C(=O)c2oc3ccccc3c2CSc2ccc(Cl)cc2)C1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride?
The InChIKey is NTBCLWHNGCEFJW-PFEQFJNWSA-N. The full InChI is InChI=1S/C20H19ClN2O2S.ClH/c21-13-5-7-15(8-6-13)26-12-17-16-3-1-2-4-18(16)25-19(17)20(24)23-10-9-14(22)11-23;/h1-8,14H,9-12,22H2;1H/t14-;/m1./s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride?
[(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride has a molecular weight of 423.37 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride is sourced from PubChem (CID 119412632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).