[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate

C25H22FN3O3S2 — CID 46267809

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
SMILESCSc1cccc(NC(=O)COC(=O)CSc2nc3ccccc3n2Cc2ccc(F)cc2)c1
InChIInChI=1S/C25H22FN3O3S2/c1-33-20-6-4-5-19(13-20)27-23(30)15-32-24(31)16-34-25-28-21-7-2-3-8-22(21)29(25)14-17-9-11-18(26)12-10-17/h2-13H,14-16H2,1H3,(H,27,30)
InChIKeyVRPZGKBEPOTSFM-UHFFFAOYSA-N
MW495.60 g/mol
LogP5.22
Rot. Bonds9

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate (PubChem CID 46267809) has the molecular formula C25H22FN3O3S2 and a molecular weight of 495.60 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
PubChem CID46267809
Molecular FormulaC25H22FN3O3S2
Molecular Weight495.60 g/mol
Exact Mass495.11
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
SMILESCSc1cccc(NC(=O)COC(=O)CSc2nc3ccccc3n2Cc2ccc(F)cc2)c1
InChIInChI=1S/C25H22FN3O3S2/c1-33-20-6-4-5-19(13-20)27-23(30)15-32-24(31)16-34-25-28-21-7-2-3-8-22(21)29(25)14-17-9-11-18(26)12-10-17/h2-13H,14-16H2,1H3,(H,27,30)
InChIKeyVRPZGKBEPOTSFM-UHFFFAOYSA-N
XLogP5.22
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate with MolForge

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 46267794
[2-(4-methylanilino)-2-oxoethyl] 2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 46267850
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate
CID 46267738
propan-2-yl 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 1470410
2-[3-[(4-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 46921424
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate
CID 16503211
2-[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 16504045
2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 43814540
methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 43814545
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 33279450
N-(3-chlorophenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2618941
2-[2-(methoxymethyl)benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 17028829

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate (CID 46267809) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate is CSc1cccc(NC(=O)COC(=O)CSc2nc3ccccc3n2Cc2ccc(F)cc2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate?
The InChIKey is VRPZGKBEPOTSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S2/c1-33-20-6-4-5-19(13-20)27-23(30)15-32-24(31)16-34-25-28-21-7-2-3-8-22(21)29(25)14-17-9-11-18(26)12-10-17/h2-13H,14-16H2,1H3,(H,27,30).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate has a molecular weight of 495.60 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 46267809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).