2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone

C22H22ClN3O3S — CID 39804399

IUPAC2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1nc2ccc(Cl)cc2[nH]1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H22ClN3O3S/c23-15-5-6-16-17(12-15)25-22(24-16)30-13-21(27)26-8-1-3-18(26)14-4-7-19-20(11-14)29-10-2-9-28-19/h4-7,11-12,18H,1-3,8-10,13H2,(H,24,25)/t18-/m1/s1
InChIKeyVCVJVBNLOMQVTL-GOSISDBHSA-N
MW443.96 g/mol
LogP4.83
Rot. Bonds4

About 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone (PubChem CID 39804399) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
PubChem CID39804399
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1nc2ccc(Cl)cc2[nH]1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H22ClN3O3S/c23-15-5-6-16-17(12-15)25-22(24-16)30-13-21(27)26-8-1-3-18(26)14-4-7-19-20(11-14)29-10-2-9-28-19/h4-7,11-12,18H,1-3,8-10,13H2,(H,24,25)/t18-/m1/s1
InChIKeyVCVJVBNLOMQVTL-GOSISDBHSA-N
XLogP4.83
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 40709779
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 39803483
2-(4-chlorophenyl)sulfanyl-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 26009343
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 46811165
2-(2,5-difluorophenyl)sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 8871036
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 41138804
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 46445364
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 46674730
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 9361021
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 863936
1-[3-(1,3-benzodioxol-5-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 46933378
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]azanium
CID 9348938

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone (CID 39804399) is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone is O=C(CSc1nc2ccc(Cl)cc2[nH]1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is VCVJVBNLOMQVTL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c23-15-5-6-16-17(12-15)25-22(24-16)30-13-21(27)26-8-1-3-18(26)14-4-7-19-20(11-14)29-10-2-9-28-19/h4-7,11-12,18H,1-3,8-10,13H2,(H,24,25)/t18-/m1/s1.
What are the key properties of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone?
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 443.96 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 39804399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).