[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

C20H19F2NO4S — CID 7596415

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESO=C(COC(=O)CSc1ccc2c(c1)CCC2)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H19F2NO4S/c21-20(22)27-16-7-5-15(6-8-16)23-18(24)11-26-19(25)12-28-17-9-4-13-2-1-3-14(13)10-17/h4-10,20H,1-3,11-12H2,(H,23,24)
InChIKeyDNOSLPCOEBZBAZ-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.05
Rot. Bonds8

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (PubChem CID 7596415) has the molecular formula C20H19F2NO4S and a molecular weight of 407.44 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
PubChem CID7596415
Molecular FormulaC20H19F2NO4S
Molecular Weight407.44 g/mol
Exact Mass407.10
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESO=C(COC(=O)CSc1ccc2c(c1)CCC2)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H19F2NO4S/c21-20(22)27-16-7-5-15(6-8-16)23-18(24)11-26-19(25)12-28-17-9-4-13-2-1-3-14(13)10-17/h4-10,20H,1-3,11-12H2,(H,23,24)
InChIKeyDNOSLPCOEBZBAZ-UHFFFAOYSA-N
XLogP4.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (CID 7596415) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is O=C(COC(=O)CSc1ccc2c(c1)CCC2)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The InChIKey is DNOSLPCOEBZBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO4S/c21-20(22)27-16-7-5-15(6-8-16)23-18(24)11-26-19(25)12-28-17-9-4-13-2-1-3-14(13)10-17/h4-10,20H,1-3,11-12H2,(H,23,24).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate has a molecular weight of 407.44 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is sourced from PubChem (CID 7596415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).