2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid

C15H20N2O3S — CID 104763092

IUPAC2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCc1cccc2nc(SCC(=O)O)n(CCOC(C)C)c12
InChIInChI=1S/C15H20N2O3S/c1-10(2)20-8-7-17-14-11(3)5-4-6-12(14)16-15(17)21-9-13(18)19/h4-6,10H,7-9H2,1-3H3,(H,18,19)
InChIKeyVVOORJCHGHHEDK-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.95
Rot. Bonds7

About 2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid

2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 104763092) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID104763092
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCc1cccc2nc(SCC(=O)O)n(CCOC(C)C)c12
InChIInChI=1S/C15H20N2O3S/c1-10(2)20-8-7-17-14-11(3)5-4-6-12(14)16-15(17)21-9-13(18)19/h4-6,10H,7-9H2,1-3H3,(H,18,19)
InChIKeyVVOORJCHGHHEDK-UHFFFAOYSA-N
XLogP2.95
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763079
2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115552054
2-[7-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106405870
2-(chloromethyl)-7-methyl-1-(2-propan-2-yloxyethyl)benzimidazole
CID 104763412
2-[7-methyl-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115552138
2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115552100
2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661268
2-[7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115552115
2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661304
2-[[5-ethyl-4-(2-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 104762955
2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585
2-[(2-methylphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 51365568

Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid (CID 104763092) is 2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid is Cc1cccc2nc(SCC(=O)O)n(CCOC(C)C)c12.
What is the InChIKey of 2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is VVOORJCHGHHEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10(2)20-8-7-17-14-11(3)5-4-6-12(14)16-15(17)21-9-13(18)19/h4-6,10H,7-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 308.40 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 104763092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).