(3R)-1-[3-[(2-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carbonyl]pyrrolidine-3-carboxamide

C21H19ClN2O3S — CID 97017396

IUPAC(3R)-1-[3-[(2-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carbonyl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCN(C(=O)c2oc3ccccc3c2CSc2ccccc2Cl)C1
InChIInChI=1S/C21H19ClN2O3S/c22-16-6-2-4-8-18(16)28-12-15-14-5-1-3-7-17(14)27-19(15)21(26)24-10-9-13(11-24)20(23)25/h1-8,13H,9-12H2,(H2,23,25)/t13-/m1/s1
InChIKeyQQMDWNQAVCDPFB-CYBMUJFWSA-N
MW414.91 g/mol
LogP4.33
Rot. Bonds5

About (3R)-1-[3-[(2-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carbonyl]pyrrolidine-3-carboxamide

(3R)-1-[3-[(2-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carbonyl]pyrrolidine-3-carboxamide (PubChem CID 97017396) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is (3R)-1-[3-[(2-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carbonyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[3-[(2-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carbonyl]pyrrolidine-3-carboxamide
PubChem CID97017396
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name(3R)-1-[3-[(2-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carbonyl]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CCN(C(=O)c2oc3ccccc3c2CSc2ccccc2Cl)C1
InChIInChI=1S/C21H19ClN2O3S/c22-16-6-2-4-8-18(16)28-12-15-14-5-1-3-7-17(14)27-19(15)21(26)24-10-9-13(11-24)20(23)25/h1-8,13H,9-12H2,(H2,23,25)/t13-/m1/s1
InChIKeyQQMDWNQAVCDPFB-CYBMUJFWSA-N
XLogP4.33
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[3-[(4-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-yl]methanone;hydrochloride
CID 119412632
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 119485439
[(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
(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
[4-(methylamino)piperidin-1-yl]-[3-(thiophen-2-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
CID 119561189
[3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 39754453
pyrrolidin-1-yl-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzofuran-2-yl]methanone
CID 17408892
3-[(3-amino-4-pyridinyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 61318837
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-yl]methanone;hydrochloride
CID 120806830
[3-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 119487178

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-[(2-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carbonyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[3-[(2-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carbonyl]pyrrolidine-3-carboxamide (CID 97017396) is (3R)-1-[3-[(2-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carbonyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[3-[(2-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carbonyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[3-[(2-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carbonyl]pyrrolidine-3-carboxamide is NC(=O)[C@@H]1CCN(C(=O)c2oc3ccccc3c2CSc2ccccc2Cl)C1.
What is the InChIKey of (3R)-1-[3-[(2-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carbonyl]pyrrolidine-3-carboxamide?
The InChIKey is QQMDWNQAVCDPFB-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c22-16-6-2-4-8-18(16)28-12-15-14-5-1-3-7-17(14)27-19(15)21(26)24-10-9-13(11-24)20(23)25/h1-8,13H,9-12H2,(H2,23,25)/t13-/m1/s1.
What are the key properties of (3R)-1-[3-[(2-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carbonyl]pyrrolidine-3-carboxamide?
(3R)-1-[3-[(2-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carbonyl]pyrrolidine-3-carboxamide has a molecular weight of 414.91 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-[(2-chlorophenyl)sulfanylmethyl]-1-benzofuran-2-carbonyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 97017396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).