O-ethyl [1-[(4-fluorobenzoyl)-methoxycarbonylamino]-5-oxohexan-2-yl]sulfanylmethanethioate

C18H22FNO5S2 — CID 10971745

IUPACO-ethyl [1-[(4-fluorobenzoyl)-methoxycarbonylamino]-5-oxohexan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCC(C)=O)CN(C(=O)OC)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H22FNO5S2/c1-4-25-18(26)27-15(10-5-12(2)21)11-20(17(23)24-3)16(22)13-6-8-14(19)9-7-13/h6-9,15H,4-5,10-11H2,1-3H3
InChIKeyXMSGQIGBTHSEON-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.83
Rot. Bonds8

About O-ethyl [1-[(4-fluorobenzoyl)-methoxycarbonylamino]-5-oxohexan-2-yl]sulfanylmethanethioate

O-ethyl [1-[(4-fluorobenzoyl)-methoxycarbonylamino]-5-oxohexan-2-yl]sulfanylmethanethioate (PubChem CID 10971745) has the molecular formula C18H22FNO5S2 and a molecular weight of 415.51 g/mol. Its IUPAC name is O-ethyl [1-[(4-fluorobenzoyl)-methoxycarbonylamino]-5-oxohexan-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [1-[(4-fluorobenzoyl)-methoxycarbonylamino]-5-oxohexan-2-yl]sulfanylmethanethioate
PubChem CID10971745
Molecular FormulaC18H22FNO5S2
Molecular Weight415.51 g/mol
Exact Mass415.09
IUPAC NameO-ethyl [1-[(4-fluorobenzoyl)-methoxycarbonylamino]-5-oxohexan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCC(C)=O)CN(C(=O)OC)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H22FNO5S2/c1-4-25-18(26)27-15(10-5-12(2)21)11-20(17(23)24-3)16(22)13-6-8-14(19)9-7-13/h6-9,15H,4-5,10-11H2,1-3H3
InChIKeyXMSGQIGBTHSEON-UHFFFAOYSA-N
XLogP3.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1-benzoyl-2-oxoazepan-3-yl) N,N-diethylcarbamodithioate
CID 3507022
2-[4-(N-Acetyl-N-methylamino-methyl)-phenyl]-2-oxoethyl ethyl trithiocarbonate
CID 24894520
1-(4-Fluorobenzoyl)-2-oxoazepan-3-yl diethylcarbamodithioate
CID 3486075
methyl [(S)-1-(o-fluorobenzoyl)-3-pyrrolidinylthio]acetate
CID 99981976
[3-(4-Fluorobenzoyl)-1,3-thiazolidin-2-yl] hydrogen carbonate
CID 17912362
ethyl N-benzyl-N-[5-(4-fluorophenyl)-5-oxopentanoyl]carbamate
CID 71053000
S-(8,8-difluorooct-7-enyl) N-benzoyl-N-methylcarbamothioate
CID 139967347
N-[2-[[tert-butyl(dimethyl)-lambda4-sulfanyl]methoxy]ethyl]-2,3,4-trifluoro-N-methylbenzamide
CID 143336299
Ethyl 4-[(4-fluorobenzoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-ynoate
CID 154647421
O-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
CID 11133388
O-ethyl [4-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
CID 134875050
O-ethyl [2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
CID 134877596

Frequently Asked Questions

What is the IUPAC name of O-ethyl [1-[(4-fluorobenzoyl)-methoxycarbonylamino]-5-oxohexan-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [1-[(4-fluorobenzoyl)-methoxycarbonylamino]-5-oxohexan-2-yl]sulfanylmethanethioate (CID 10971745) is O-ethyl [1-[(4-fluorobenzoyl)-methoxycarbonylamino]-5-oxohexan-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [1-[(4-fluorobenzoyl)-methoxycarbonylamino]-5-oxohexan-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [1-[(4-fluorobenzoyl)-methoxycarbonylamino]-5-oxohexan-2-yl]sulfanylmethanethioate is CCOC(=S)SC(CCC(C)=O)CN(C(=O)OC)C(=O)c1ccc(F)cc1.
What is the InChIKey of O-ethyl [1-[(4-fluorobenzoyl)-methoxycarbonylamino]-5-oxohexan-2-yl]sulfanylmethanethioate?
The InChIKey is XMSGQIGBTHSEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO5S2/c1-4-25-18(26)27-15(10-5-12(2)21)11-20(17(23)24-3)16(22)13-6-8-14(19)9-7-13/h6-9,15H,4-5,10-11H2,1-3H3.
What are the key properties of O-ethyl [1-[(4-fluorobenzoyl)-methoxycarbonylamino]-5-oxohexan-2-yl]sulfanylmethanethioate?
O-ethyl [1-[(4-fluorobenzoyl)-methoxycarbonylamino]-5-oxohexan-2-yl]sulfanylmethanethioate has a molecular weight of 415.51 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [1-[(4-fluorobenzoyl)-methoxycarbonylamino]-5-oxohexan-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 10971745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).