5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate

C15H20NO5S- — CID 5002103

IUPAC5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)CCCC(=O)[O-]
InChIInChI=1S/C15H21NO5S/c1-4-21-15(20)10-8-11(9(2)3)22-14(10)16-12(17)6-5-7-13(18)19/h8-9H,4-7H2,1-3H3,(H,16,17)(H,18,19)/p-1
InChIKeyGSBMCHAATVWUES-UHFFFAOYSA-M
MW326.39 g/mol
LogP1.91
Rot. Bonds8

About 5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate

5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate (PubChem CID 5002103) has the molecular formula C15H20NO5S- and a molecular weight of 326.39 g/mol. Its IUPAC name is 5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate.

Molecular Properties

Compound Name5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate
PubChem CID5002103
Molecular FormulaC15H20NO5S-
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC Name5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate
SMILESCCOC(=O)c1cc(C(C)C)sc1NC(=O)CCCC(=O)[O-]
InChIInChI=1S/C15H21NO5S/c1-4-21-15(20)10-8-11(9(2)3)22-14(10)16-12(17)6-5-7-13(18)19/h8-9H,4-7H2,1-3H3,(H,16,17)(H,18,19)/p-1
InChIKeyGSBMCHAATVWUES-UHFFFAOYSA-M
XLogP1.91
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(3-phenylpropanoylamino)-5-propan-2-ylthiophene-3-carboxylate
CID 24720095
[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772591
ethyl 2-[[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 9050241
ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate
CID 46094798
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 92756718
[2-(cyclopropylamino)-2-oxoethyl]-[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium
CID 9053783
ethyl 2-[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7777018
ethyl 5-propan-2-yl-2-[[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 4788912
ethyl 2-(butanoylamino)-5-(1-phenylethyl)thiophene-3-carboxylate
CID 46086648
ethyl 2-(butanoylamino)-5-[(1R)-1-phenylethyl]thiophene-3-carboxylate
CID 92759883
(1R,2S,3S,4S)-3-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11902634
ethyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 25494351

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate?
The IUPAC name of 5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate (CID 5002103) is 5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate.
What is the SMILES notation for 5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate?
The canonical SMILES for 5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate is CCOC(=O)c1cc(C(C)C)sc1NC(=O)CCCC(=O)[O-].
What is the InChIKey of 5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate?
The InChIKey is GSBMCHAATVWUES-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21NO5S/c1-4-21-15(20)10-8-11(9(2)3)22-14(10)16-12(17)6-5-7-13(18)19/h8-9H,4-7H2,1-3H3,(H,16,17)(H,18,19)/p-1.
What are the key properties of 5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate?
5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate has a molecular weight of 326.39 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate is sourced from PubChem (CID 5002103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).