[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate

C18H23NO6S2 — CID 8725235

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H23NO6S2/c1-2-3-17(21)19-14-6-4-13(5-7-14)16(20)10-25-18(22)11-26-15-8-9-27(23,24)12-15/h4-7,15H,2-3,8-12H2,1H3,(H,19,21)/t15-/m1/s1
InChIKeyYNGVRJZOBANVSD-OAHLLOKOSA-N
MW413.52 g/mol
LogP2.07
Rot. Bonds9

About [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate (PubChem CID 8725235) has the molecular formula C18H23NO6S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
PubChem CID8725235
Molecular FormulaC18H23NO6S2
Molecular Weight413.52 g/mol
Exact Mass413.10
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H23NO6S2/c1-2-3-17(21)19-14-6-4-13(5-7-14)16(20)10-25-18(22)11-26-15-8-9-27(23,24)12-15/h4-7,15H,2-3,8-12H2,1H3,(H,19,21)/t15-/m1/s1
InChIKeyYNGVRJZOBANVSD-OAHLLOKOSA-N
XLogP2.07
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate with MolForge

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Related Compounds

[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668372
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668141
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668148
[2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 9477176
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]benzamide
CID 9044427
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668432
4-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]amino]-N,N-diethylbenzamide
CID 9047770
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668193
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 9043135
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 9042272
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725417
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668288

Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate (CID 8725235) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate is CCCC(=O)Nc1ccc(C(=O)COC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The InChIKey is YNGVRJZOBANVSD-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23NO6S2/c1-2-3-17(21)19-14-6-4-13(5-7-14)16(20)10-25-18(22)11-26-15-8-9-27(23,24)12-15/h4-7,15H,2-3,8-12H2,1H3,(H,19,21)/t15-/m1/s1.
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate has a molecular weight of 413.52 g/mol, XLogP of 2.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate is sourced from PubChem (CID 8725235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).