(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone

C20H21N3O2S — CID 40511290

IUPAC(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc2nc(S[C@@H](C(=O)N3CCCC3)c3ccccc3)[nH]c2c1
InChIInChI=1S/C20H21N3O2S/c1-25-15-9-10-16-17(13-15)22-20(21-16)26-18(14-7-3-2-4-8-14)19(24)23-11-5-6-12-23/h2-4,7-10,13,18H,5-6,11-12H2,1H3,(H,21,22)/t18-/m1/s1
InChIKeyGFBJKMZHYYCEQI-GOSISDBHSA-N
MW367.47 g/mol
LogP4.03
Rot. Bonds5

About (2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone

(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 40511290) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is (2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID40511290
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCOc1ccc2nc(S[C@@H](C(=O)N3CCCC3)c3ccccc3)[nH]c2c1
InChIInChI=1S/C20H21N3O2S/c1-25-15-9-10-16-17(13-15)22-20(21-16)26-18(14-7-3-2-4-8-14)19(24)23-11-5-6-12-23/h2-4,7-10,13,18H,5-6,11-12H2,1H3,(H,21,22)/t18-/m1/s1
InChIKeyGFBJKMZHYYCEQI-GOSISDBHSA-N
XLogP4.03
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25379764
(2S)-1-(azepan-1-yl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-one
CID 40668059
6-methoxy-2-(1-phenylethylsulfanyl)-1H-benzimidazole
CID 112775399
(2S)-2-(4-fluorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 40808613
(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid
CID 6931602
(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 40829927
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 132953917
ethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate
CID 92644423
1-[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]imidazolidin-2-one
CID 40667918
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
CID 42985395
N-cyclopropyl-2-(4-fluorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 17444085
2-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-6-methoxy-1H-benzimidazole
CID 7225600

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of (2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (CID 40511290) is (2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for (2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for (2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is COc1ccc2nc(S[C@@H](C(=O)N3CCCC3)c3ccccc3)[nH]c2c1.
What is the InChIKey of (2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is GFBJKMZHYYCEQI-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-25-15-9-10-16-17(13-15)22-20(21-16)26-18(14-7-3-2-4-8-14)19(24)23-11-5-6-12-23/h2-4,7-10,13,18H,5-6,11-12H2,1H3,(H,21,22)/t18-/m1/s1.
What are the key properties of (2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 367.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 40511290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).