[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate

C18H16FN3O4S — CID 8977587

IUPAC[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
SMILESC[C@@H](OC(=O)CSc1ccccc1F)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C18H16FN3O4S/c1-10(26-16(23)9-27-15-5-3-2-4-12(15)19)17(24)20-11-6-7-13-14(8-11)22-18(25)21-13/h2-8,10H,9H2,1H3,(H,20,24)(H2,21,22,25)/t10-/m1/s1
InChIKeyYSNPXISWURUYJN-SNVBAGLBSA-N
MW389.41 g/mol
LogP2.66
Rot. Bonds6

About [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate

[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 8977587) has the molecular formula C18H16FN3O4S and a molecular weight of 389.41 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
PubChem CID8977587
Molecular FormulaC18H16FN3O4S
Molecular Weight389.41 g/mol
Exact Mass389.08
IUPAC Name[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
SMILESC[C@@H](OC(=O)CSc1ccccc1F)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C18H16FN3O4S/c1-10(26-16(23)9-27-15-5-3-2-4-12(15)19)17(24)20-11-6-7-13-14(8-11)22-18(25)21-13/h2-8,10H,9H2,1H3,(H,20,24)(H2,21,22,25)/t10-/m1/s1
InChIKeyYSNPXISWURUYJN-SNVBAGLBSA-N
XLogP2.66
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate with MolForge

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Related Compounds

[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 4843154
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 24981886
2-[(4-fluorophenyl)sulfanyl]-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)acetamide
CID 2081981
3-(2-fluorophenyl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 26645266
N-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-(4-fluorophenyl)sulfanylacetamide
CID 4665385
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7354990
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7354991
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650841
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650843
[2-(3-Acetamidoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650869
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 8214431
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 8214432

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate (CID 8977587) is [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate is C[C@@H](OC(=O)CSc1ccccc1F)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is YSNPXISWURUYJN-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H16FN3O4S/c1-10(26-16(23)9-27-15-5-3-2-4-12(15)19)17(24)20-11-6-7-13-14(8-11)22-18(25)21-13/h2-8,10H,9H2,1H3,(H,20,24)(H2,21,22,25)/t10-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate has a molecular weight of 389.41 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 8977587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).