ethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate

C21H32N2O2S — CID 143965000

IUPACethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate
SMILESCC.COC(=O)CSc1ccc2c(c1)nc(CC(C)(C)C)n2CC1CC1
InChIInChI=1S/C19H26N2O2S.C2H6/c1-19(2,3)10-17-20-15-9-14(24-12-18(22)23-4)7-8-16(15)21(17)11-13-5-6-13;1-2/h7-9,13H,5-6,10-12H2,1-4H3;1-2H3
InChIKeyZGSKQDCIKBXOJY-UHFFFAOYSA-N
MW376.57 g/mol
LogP5.33
Rot. Bonds6

About ethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate

ethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate (PubChem CID 143965000) has the molecular formula C21H32N2O2S and a molecular weight of 376.57 g/mol. Its IUPAC name is ethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Nameethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate
PubChem CID143965000
Molecular FormulaC21H32N2O2S
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC Nameethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate
SMILESCC.COC(=O)CSc1ccc2c(c1)nc(CC(C)(C)C)n2CC1CC1
InChIInChI=1S/C19H26N2O2S.C2H6/c1-19(2,3)10-17-20-15-9-14(24-12-18(22)23-4)7-8-16(15)21(17)11-13-5-6-13;1-2/h7-9,13H,5-6,10-12H2,1-4H3;1-2H3
InChIKeyZGSKQDCIKBXOJY-UHFFFAOYSA-N
XLogP5.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.57
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate
CID 91398055
CID 163626927
CID 163626927
1-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylcyclopropane-1-carboxamide
CID 143535020
methyl 2-[2-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]benzimidazol-5-yl]sulfanylacetate
CID 91338809
tert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate
CID 58513593
2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfanylacetic acid
CID 68870204
1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 59192452
4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid
CID 91192883
[2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate
CID 87607486
(3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide
CID 46852208
2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide
CID 45110371
1-(cyclopropylmethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43140453

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate?
The IUPAC name of ethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate (CID 143965000) is ethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate.
What is the SMILES notation for ethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate?
The canonical SMILES for ethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate is CC.COC(=O)CSc1ccc2c(c1)nc(CC(C)(C)C)n2CC1CC1.
What is the InChIKey of ethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate?
The InChIKey is ZGSKQDCIKBXOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S.C2H6/c1-19(2,3)10-17-20-15-9-14(24-12-18(22)23-4)7-8-16(15)21(17)11-13-5-6-13;1-2/h7-9,13H,5-6,10-12H2,1-4H3;1-2H3.
What are the key properties of ethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate?
ethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate has a molecular weight of 376.57 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate is sourced from PubChem (CID 143965000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).