2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid

C15H18N2O4S — CID 100947285

IUPAC2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid
SMILESCOC(=O)CSc1nc2cc(C(=O)O)ccc2n1CC(C)C
InChIInChI=1S/C15H18N2O4S/c1-9(2)7-17-12-5-4-10(14(19)20)6-11(12)16-15(17)22-8-13(18)21-3/h4-6,9H,7-8H2,1-3H3,(H,19,20)
InChIKeyUTKXCPGDTGHXQK-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.66
Rot. Bonds6

About 2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid

2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid (PubChem CID 100947285) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid
PubChem CID100947285
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid
SMILESCOC(=O)CSc1nc2cc(C(=O)O)ccc2n1CC(C)C
InChIInChI=1S/C15H18N2O4S/c1-9(2)7-17-12-5-4-10(14(19)20)6-11(12)16-15(17)22-8-13(18)21-3/h4-6,9H,7-8H2,1-3H3,(H,19,20)
InChIKeyUTKXCPGDTGHXQK-UHFFFAOYSA-N
XLogP2.66
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methylpropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322894
2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66082535
methyl 2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2574962
4-(2-methoxy-2-oxoethyl)sulfanylquinazoline-7-carboxylic acid
CID 63264184
2-cyclobutyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid
CID 82488604
methyl 3-(2-methylpropyl)-4-oxo-2-(2-oxopropylsulfanyl)quinazoline-7-carboxylate
CID 7957624
1-(2-methylpropyl)-2-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 42817345
2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585
methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl-1-(2-phenylethyl)benzimidazole-5-carboxylate
CID 11154538
methyl 2-[[2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
CID 9360664
2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 61294074
2-amino-3-(2-methylpropyl)benzimidazole-5-carboxylic acid
CID 84796053

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid (CID 100947285) is 2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid is COC(=O)CSc1nc2cc(C(=O)O)ccc2n1CC(C)C.
What is the InChIKey of 2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid?
The InChIKey is UTKXCPGDTGHXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-9(2)7-17-12-5-4-10(14(19)20)6-11(12)16-15(17)22-8-13(18)21-3/h4-6,9H,7-8H2,1-3H3,(H,19,20).
What are the key properties of 2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid?
2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid has a molecular weight of 322.39 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 100947285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).