ethyl 2-[[2-[3-(benzenesulfonyl)propanoyloxy]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate

C21H25NO7S2 — CID 4536217

IUPACethyl 2-[[2-[3-(benzenesulfonyl)propanoyloxy]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H25NO7S2/c1-4-28-21(25)16-12-17(14(2)3)30-20(16)22-18(23)13-29-19(24)10-11-31(26,27)15-8-6-5-7-9-15/h5-9,12,14H,4,10-11,13H2,1-3H3,(H,22,23)
InChIKeyYXWWDFSZAZOFPH-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.39
Rot. Bonds10

About ethyl 2-[[2-[3-(benzenesulfonyl)propanoyloxy]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate

ethyl 2-[[2-[3-(benzenesulfonyl)propanoyloxy]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate (PubChem CID 4536217) has the molecular formula C21H25NO7S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethyl 2-[[2-[3-(benzenesulfonyl)propanoyloxy]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3-(benzenesulfonyl)propanoyloxy]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
PubChem CID4536217
Molecular FormulaC21H25NO7S2
Molecular Weight467.57 g/mol
Exact Mass467.11
IUPAC Nameethyl 2-[[2-[3-(benzenesulfonyl)propanoyloxy]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H25NO7S2/c1-4-28-21(25)16-12-17(14(2)3)30-20(16)22-18(23)13-29-19(24)10-11-31(26,27)15-8-6-5-7-9-15/h5-9,12,14H,4,10-11,13H2,1-3H3,(H,22,23)
InChIKeyYXWWDFSZAZOFPH-UHFFFAOYSA-N
XLogP3.39
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 4022728
Ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2108163
Ethyl 2-(cyclopropylcarbonylamino)-5-ethylthiophene-3-carboxylate
CID 658822
Ethyl 2-[(2,2-dimethylpropanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 729367
Ethyl 5-ethyl-2-[(phenylacetyl)amino]-3-thiophenecarboxylate
CID 734088
Ethyl 2-(3-methylbutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 762489
Ethyl 2-(3-methylbutanoylamino)-5-phenylthiophene-3-carboxylate
CID 805003
methyl 2-(2-{[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]oxy}acetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
CID 2105155
[2-[(3-Cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2410928
(2-Anilino-2-oxoethyl) 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483565
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2527188
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2568311

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3-(benzenesulfonyl)propanoyloxy]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3-(benzenesulfonyl)propanoyloxy]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate (CID 4536217) is ethyl 2-[[2-[3-(benzenesulfonyl)propanoyloxy]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3-(benzenesulfonyl)propanoyloxy]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3-(benzenesulfonyl)propanoyloxy]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate is CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-[[2-[3-(benzenesulfonyl)propanoyloxy]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
The InChIKey is YXWWDFSZAZOFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO7S2/c1-4-28-21(25)16-12-17(14(2)3)30-20(16)22-18(23)13-29-19(24)10-11-31(26,27)15-8-6-5-7-9-15/h5-9,12,14H,4,10-11,13H2,1-3H3,(H,22,23).
What are the key properties of ethyl 2-[[2-[3-(benzenesulfonyl)propanoyloxy]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate?
ethyl 2-[[2-[3-(benzenesulfonyl)propanoyloxy]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3-(benzenesulfonyl)propanoyloxy]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 4536217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).