methyl 5-[[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]furan-2-carboxylate

C23H27N3O7S2 — CID 92818789

IUPACmethyl 5-[[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C[C@H]2CCCO2)o1
InChIInChI=1S/C23H27N3O7S2/c1-30-22(27)21-7-4-17(33-21)15-34-23-24-19-13-18(35(28,29)25-8-11-31-12-9-25)5-6-20(19)26(23)14-16-3-2-10-32-16/h4-7,13,16H,2-3,8-12,14-15H2,1H3/t16-/m1/s1
InChIKeyUGDPJELVHXIZBG-MRXNPFEDSA-N
MW521.62 g/mol
LogP2.91
Rot. Bonds8

About methyl 5-[[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 92818789) has the molecular formula C23H27N3O7S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is methyl 5-[[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID92818789
Molecular FormulaC23H27N3O7S2
Molecular Weight521.62 g/mol
Exact Mass521.13
IUPAC Namemethyl 5-[[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C[C@H]2CCCO2)o1
InChIInChI=1S/C23H27N3O7S2/c1-30-22(27)21-7-4-17(33-21)15-34-23-24-19-13-18(35(28,29)25-8-11-31-12-9-25)5-6-20(19)26(23)14-16-3-2-10-32-16/h4-7,13,16H,2-3,8-12,14-15H2,1H3/t16-/m1/s1
InChIKeyUGDPJELVHXIZBG-MRXNPFEDSA-N
XLogP2.91
TPSA113.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 5-[[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[1-(oxolan-2-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46097827
2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096131
4-[2-[(3-bromophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
CID 98170114
4-[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46097828
4-[2-[(2,6-difluorophenyl)methylsulfanyl]-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-5-yl]sulfonylmorpholine
CID 92818804
methyl 4-[(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylmethyl]benzoate
CID 40606737
4-[1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 98366380
4-[2-[(2,3-difluorophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096187
N-[2-[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine
CID 92769036
methyl 3-methoxy-4-[[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]benzoate
CID 98404879
1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 98394369
1-(oxolan-2-ylmethyl)-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096059

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]furan-2-carboxylate (CID 92818789) is methyl 5-[[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C[C@H]2CCCO2)o1.
What is the InChIKey of methyl 5-[[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is UGDPJELVHXIZBG-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N3O7S2/c1-30-22(27)21-7-4-17(33-21)15-34-23-24-19-13-18(35(28,29)25-8-11-31-12-9-25)5-6-20(19)26(23)14-16-3-2-10-32-16/h4-7,13,16H,2-3,8-12,14-15H2,1H3/t16-/m1/s1.
What are the key properties of methyl 5-[[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 521.62 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[5-morpholin-4-ylsulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 92818789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).