O-ethyl [5-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentan-2-yl]sulfanylmethanethioate

C19H25F2NO4S2 — CID 15863565

IUPACO-ethyl [5-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCC(=O)c1ccc(F)cc1F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H25F2NO4S2/c1-5-25-18(27)28-13(11-22-17(24)26-19(2,3)4)7-9-16(23)14-8-6-12(20)10-15(14)21/h6,8,10,13H,5,7,9,11H2,1-4H3,(H,22,24)
InChIKeyVBUACMCDQAEEOO-UHFFFAOYSA-N
MW433.54 g/mol
LogP4.88
Rot. Bonds8

About O-ethyl [5-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentan-2-yl]sulfanylmethanethioate

O-ethyl [5-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentan-2-yl]sulfanylmethanethioate (PubChem CID 15863565) has the molecular formula C19H25F2NO4S2 and a molecular weight of 433.54 g/mol. Its IUPAC name is O-ethyl [5-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentan-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [5-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentan-2-yl]sulfanylmethanethioate
PubChem CID15863565
Molecular FormulaC19H25F2NO4S2
Molecular Weight433.54 g/mol
Exact Mass433.12
IUPAC NameO-ethyl [5-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCC(=O)c1ccc(F)cc1F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H25F2NO4S2/c1-5-25-18(27)28-13(11-22-17(24)26-19(2,3)4)7-9-16(23)14-8-6-12(20)10-15(14)21/h6,8,10,13H,5,7,9,11H2,1-4H3,(H,22,24)
InChIKeyVBUACMCDQAEEOO-UHFFFAOYSA-N
XLogP4.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(N-Boc-amino)pentanophenone
CID 14267859
S-[3-(octylamino)-3-oxoprop-1-enyl] 2,4,6-trifluorobenzenecarbothioate
CID 53876899
Tert-butyl 5-oxo-5-(3,4,5-trifluorophenyl)pentylcarbamate
CID 67505669
tert-butyl N-[(3S)-1-(2-fluorophenyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate
CID 70304500
tert-butyl N-[(3S)-1-(2-fluorophenyl)-1-methylsulfanyl-4-oxopentan-3-yl]carbamate
CID 70304501
S-[(Z)-3-(octylamino)-3-oxoprop-1-enyl] 2,4,6-trifluorobenzenecarbothioate
CID 88461981
Tert-butyl (4-(2,5-difluorophenyl)-4-oxobutyl)carbamate
CID 121395150
tert-Butyl N-[5-(2-fluorophenyl)-5-oxopentyl]carbamate
CID 125528442
Butyl (4-(2,5-difluorophenyl)-4-oxobutyl)-carbamate
CID 131747726
tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate
CID 146633877
tert-butyl N-[(2S)-5-(2,4-difluorophenyl)-5-oxopentan-2-yl]carbamate
CID 146633929
tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate
CID 146634225

Frequently Asked Questions

What is the IUPAC name of O-ethyl [5-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentan-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [5-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentan-2-yl]sulfanylmethanethioate (CID 15863565) is O-ethyl [5-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentan-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [5-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentan-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [5-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentan-2-yl]sulfanylmethanethioate is CCOC(=S)SC(CCC(=O)c1ccc(F)cc1F)CNC(=O)OC(C)(C)C.
What is the InChIKey of O-ethyl [5-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentan-2-yl]sulfanylmethanethioate?
The InChIKey is VBUACMCDQAEEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO4S2/c1-5-25-18(27)28-13(11-22-17(24)26-19(2,3)4)7-9-16(23)14-8-6-12(20)10-15(14)21/h6,8,10,13H,5,7,9,11H2,1-4H3,(H,22,24).
What are the key properties of O-ethyl [5-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentan-2-yl]sulfanylmethanethioate?
O-ethyl [5-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentan-2-yl]sulfanylmethanethioate has a molecular weight of 433.54 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [5-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentan-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 15863565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).