[1-(1H-benzimidazol-2-ylsulfanyl)-1-carboxyoxy-3-methoxypropan-2-yl] hydrogen carbonate

C13H14N2O7S — CID 70459322

IUPAC[1-(1H-benzimidazol-2-ylsulfanyl)-1-carboxyoxy-3-methoxypropan-2-yl] hydrogen carbonate
SMILESCOCC(OC(=O)O)C(OC(=O)O)Sc1nc2ccccc2[nH]1
InChIInChI=1S/C13H14N2O7S/c1-20-6-9(21-12(16)17)10(22-13(18)19)23-11-14-7-4-2-3-5-8(7)15-11/h2-5,9-10H,6H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyKDRUROUBEJRIST-UHFFFAOYSA-N
MW342.33 g/mol
LogP2.39
Rot. Bonds7

About [1-(1H-benzimidazol-2-ylsulfanyl)-1-carboxyoxy-3-methoxypropan-2-yl] hydrogen carbonate

[1-(1H-benzimidazol-2-ylsulfanyl)-1-carboxyoxy-3-methoxypropan-2-yl] hydrogen carbonate (PubChem CID 70459322) has the molecular formula C13H14N2O7S and a molecular weight of 342.33 g/mol. Its IUPAC name is [1-(1H-benzimidazol-2-ylsulfanyl)-1-carboxyoxy-3-methoxypropan-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(1H-benzimidazol-2-ylsulfanyl)-1-carboxyoxy-3-methoxypropan-2-yl] hydrogen carbonate
PubChem CID70459322
Molecular FormulaC13H14N2O7S
Molecular Weight342.33 g/mol
Exact Mass342.05
IUPAC Name[1-(1H-benzimidazol-2-ylsulfanyl)-1-carboxyoxy-3-methoxypropan-2-yl] hydrogen carbonate
SMILESCOCC(OC(=O)O)C(OC(=O)O)Sc1nc2ccccc2[nH]1
InChIInChI=1S/C13H14N2O7S/c1-20-6-9(21-12(16)17)10(22-13(18)19)23-11-14-7-4-2-3-5-8(7)15-11/h2-5,9-10H,6H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyKDRUROUBEJRIST-UHFFFAOYSA-N
XLogP2.39
TPSA130.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 591299
2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 16649578
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-3-phenylpropanoic acid
CID 42066690
3-amino-2-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 64695466
3-(1H-benzimidazol-2-ylsulfanyl)-2-benzylbutanoic acid
CID 70493776
4-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylpentanedioic acid
CID 18967189
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-3-(4-chlorophenyl)propanoic acid
CID 940896
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-methylpropanamide
CID 7756102
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(1-methoxypropan-2-yl)benzamide
CID 51144196
1H-benzimidazol-2-ylsulfanyl acetate
CID 57284841
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methoxyphenyl)propanamide
CID 40664669
4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylpentan-2-amine
CID 64703066

Frequently Asked Questions

What is the IUPAC name of [1-(1H-benzimidazol-2-ylsulfanyl)-1-carboxyoxy-3-methoxypropan-2-yl] hydrogen carbonate?
The IUPAC name of [1-(1H-benzimidazol-2-ylsulfanyl)-1-carboxyoxy-3-methoxypropan-2-yl] hydrogen carbonate (CID 70459322) is [1-(1H-benzimidazol-2-ylsulfanyl)-1-carboxyoxy-3-methoxypropan-2-yl] hydrogen carbonate.
What is the SMILES notation for [1-(1H-benzimidazol-2-ylsulfanyl)-1-carboxyoxy-3-methoxypropan-2-yl] hydrogen carbonate?
The canonical SMILES for [1-(1H-benzimidazol-2-ylsulfanyl)-1-carboxyoxy-3-methoxypropan-2-yl] hydrogen carbonate is COCC(OC(=O)O)C(OC(=O)O)Sc1nc2ccccc2[nH]1.
What is the InChIKey of [1-(1H-benzimidazol-2-ylsulfanyl)-1-carboxyoxy-3-methoxypropan-2-yl] hydrogen carbonate?
The InChIKey is KDRUROUBEJRIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O7S/c1-20-6-9(21-12(16)17)10(22-13(18)19)23-11-14-7-4-2-3-5-8(7)15-11/h2-5,9-10H,6H2,1H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of [1-(1H-benzimidazol-2-ylsulfanyl)-1-carboxyoxy-3-methoxypropan-2-yl] hydrogen carbonate?
[1-(1H-benzimidazol-2-ylsulfanyl)-1-carboxyoxy-3-methoxypropan-2-yl] hydrogen carbonate has a molecular weight of 342.33 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-benzimidazol-2-ylsulfanyl)-1-carboxyoxy-3-methoxypropan-2-yl] hydrogen carbonate is sourced from PubChem (CID 70459322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).