N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide

C23H27N3O3S2 — CID 4878503

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCCN(C(=O)CSc1nc2ccccc2n1CCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H27N3O3S2/c1-2-25(19-13-15-31(28,29)17-19)22(27)16-30-23-24-20-10-6-7-11-21(20)26(23)14-12-18-8-4-3-5-9-18/h3-11,19H,2,12-17H2,1H3
InChIKeySFRHFUIMKPUUHP-UHFFFAOYSA-N
MW457.62 g/mol
LogP3.41
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide (PubChem CID 4878503) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide
PubChem CID4878503
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCCN(C(=O)CSc1nc2ccccc2n1CCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H27N3O3S2/c1-2-25(19-13-15-31(28,29)17-19)22(27)16-30-23-24-20-10-6-7-11-21(20)26(23)14-12-18-8-4-3-5-9-18/h3-11,19H,2,12-17H2,1H3
InChIKeySFRHFUIMKPUUHP-UHFFFAOYSA-N
XLogP3.41
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide (CID 4878503) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide is CCN(C(=O)CSc1nc2ccccc2n1CCc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is SFRHFUIMKPUUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-2-25(19-13-15-31(28,29)17-19)22(27)16-30-23-24-20-10-6-7-11-21(20)26(23)14-12-18-8-4-3-5-9-18/h3-11,19H,2,12-17H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 457.62 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 4878503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).