[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate

C22H31NO7S — CID 43044491

IUPAC[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate
SMILESC/C=C/c1cc(C(=O)OCC(=O)N(CCCC)C2CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C22H31NO7S/c1-5-7-10-23(18-9-11-31(26,27)15-18)20(24)14-30-22(25)17-12-16(8-6-2)21(29-4)19(13-17)28-3/h6,8,12-13,18H,5,7,9-11,14-15H2,1-4H3/b8-6+
InChIKeyHBVJIHUKLKTHFG-SOFGYWHQSA-N
MW453.56 g/mol
LogP2.71
Rot. Bonds10

About [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate

[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate (PubChem CID 43044491) has the molecular formula C22H31NO7S and a molecular weight of 453.56 g/mol. Its IUPAC name is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate.

Molecular Properties

Compound Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate
PubChem CID43044491
Molecular FormulaC22H31NO7S
Molecular Weight453.56 g/mol
Exact Mass453.18
IUPAC Name[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate
SMILESC/C=C/c1cc(C(=O)OCC(=O)N(CCCC)C2CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C22H31NO7S/c1-5-7-10-23(18-9-11-31(26,27)15-18)20(24)14-30-22(25)17-12-16(8-6-2)21(29-4)19(13-17)28-3/h6,8,12-13,18H,5,7,9-11,14-15H2,1-4H3/b8-6+
InChIKeyHBVJIHUKLKTHFG-SOFGYWHQSA-N
XLogP2.71
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate with MolForge

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Related Compounds

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetamide
CID 18133926
[2-[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7866741
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313471
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 42974894
[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501238
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 43026800
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 55318159
[2-[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790146
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 55322272
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 46790068
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 42970699
[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991791

Frequently Asked Questions

What is the IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate?
The IUPAC name of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate (CID 43044491) is [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate.
What is the SMILES notation for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate?
The canonical SMILES for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate is C/C=C/c1cc(C(=O)OCC(=O)N(CCCC)C2CCS(=O)(=O)C2)cc(OC)c1OC.
What is the InChIKey of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate?
The InChIKey is HBVJIHUKLKTHFG-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H31NO7S/c1-5-7-10-23(18-9-11-31(26,27)15-18)20(24)14-30-22(25)17-12-16(8-6-2)21(29-4)19(13-17)28-3/h6,8,12-13,18H,5,7,9-11,14-15H2,1-4H3/b8-6+.
What are the key properties of [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate?
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate has a molecular weight of 453.56 g/mol, XLogP of 2.71, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,4-dimethoxy-5-[(E)-prop-1-enyl]benzoate is sourced from PubChem (CID 43044491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).