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

C25H22FN3O4S — CID 46267794

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
SMILESCOc1cccc(NC(=O)COC(=O)CSc2nc3ccccc3n2Cc2ccc(F)cc2)c1
InChIInChI=1S/C25H22FN3O4S/c1-32-20-6-4-5-19(13-20)27-23(30)15-33-24(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)
InChIKeyPOMSFBGRNIHWKU-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.51
Rot. Bonds9

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

[2-(3-methoxyanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate (PubChem CID 46267794) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
PubChem CID46267794
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
SMILESCOc1cccc(NC(=O)COC(=O)CSc2nc3ccccc3n2Cc2ccc(F)cc2)c1
InChIInChI=1S/C25H22FN3O4S/c1-32-20-6-4-5-19(13-20)27-23(30)15-33-24(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)
InChIKeyPOMSFBGRNIHWKU-UHFFFAOYSA-N
XLogP4.51
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 46267809
[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
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 46731944
propan-2-yl 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 1470410
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8547908
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate
CID 16503211
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-[[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]-methylamino]-N-(3-methoxyphenyl)acetamide
CID 55399523
N-(3,5-dimethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 1142140
N-(3,4-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46860855

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate (CID 46267794) is [2-(3-methoxyanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate is COc1cccc(NC(=O)COC(=O)CSc2nc3ccccc3n2Cc2ccc(F)cc2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate?
The InChIKey is POMSFBGRNIHWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-32-20-6-4-5-19(13-20)27-23(30)15-33-24(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-methoxyanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate?
[2-(3-methoxyanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate has a molecular weight of 479.53 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 46267794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).