2-methylpropyl 2-(2-amino-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate

C14H17N3O3S — CID 912223

IUPAC2-methylpropyl 2-(2-amino-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate
SMILESCC(C)COC(=O)n1c(SCC(N)=O)nc2ccccc21
InChIInChI=1S/C14H17N3O3S/c1-9(2)7-20-14(19)17-11-6-4-3-5-10(11)16-13(17)21-8-12(15)18/h3-6,9H,7-8H2,1-2H3,(H2,15,18)
InChIKeyXZOFFIYXASCDRT-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.25
Rot. Bonds5

About 2-methylpropyl 2-(2-amino-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate

2-methylpropyl 2-(2-amino-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate (PubChem CID 912223) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-methylpropyl 2-(2-amino-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-(2-amino-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate
PubChem CID912223
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-methylpropyl 2-(2-amino-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate
SMILESCC(C)COC(=O)n1c(SCC(N)=O)nc2ccccc21
InChIInChI=1S/C14H17N3O3S/c1-9(2)7-20-14(19)17-11-6-4-3-5-10(11)16-13(17)21-8-12(15)18/h3-6,9H,7-8H2,1-2H3,(H2,15,18)
InChIKeyXZOFFIYXASCDRT-UHFFFAOYSA-N
XLogP2.25
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(2-amino-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate?
The IUPAC name of 2-methylpropyl 2-(2-amino-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate (CID 912223) is 2-methylpropyl 2-(2-amino-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-(2-amino-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate?
The canonical SMILES for 2-methylpropyl 2-(2-amino-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate is CC(C)COC(=O)n1c(SCC(N)=O)nc2ccccc21.
What is the InChIKey of 2-methylpropyl 2-(2-amino-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate?
The InChIKey is XZOFFIYXASCDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-9(2)7-20-14(19)17-11-6-4-3-5-10(11)16-13(17)21-8-12(15)18/h3-6,9H,7-8H2,1-2H3,(H2,15,18).
What are the key properties of 2-methylpropyl 2-(2-amino-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate?
2-methylpropyl 2-(2-amino-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate has a molecular weight of 307.38 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(2-amino-2-oxoethyl)sulfanylbenzimidazole-1-carboxylate is sourced from PubChem (CID 912223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).