[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate

C20H24N2O5S2 — CID 46646082

IUPAC[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)C(NC(=O)c2cccs2)C(C)C)s1
InChIInChI=1S/C20H24N2O5S2/c1-12(2)18(22-19(25)17-5-4-10-28-17)20(26)27-11-15(24)16-7-6-14(29-16)8-9-21-13(3)23/h4-7,10,12,18H,8-9,11H2,1-3H3,(H,21,23)(H,22,25)
InChIKeyOCBZOSDROLHCCH-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.67
Rot. Bonds10

About [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate

[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate (PubChem CID 46646082) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate.

Molecular Properties

Compound Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
PubChem CID46646082
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC Name[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCC(=O)NCCc1ccc(C(=O)COC(=O)C(NC(=O)c2cccs2)C(C)C)s1
InChIInChI=1S/C20H24N2O5S2/c1-12(2)18(22-19(25)17-5-4-10-28-17)20(26)27-11-15(24)16-7-6-14(29-16)8-9-21-13(3)23/h4-7,10,12,18H,8-9,11H2,1-3H3,(H,21,23)(H,22,25)
InChIKeyOCBZOSDROLHCCH-UHFFFAOYSA-N
XLogP2.67
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 2-(thiophene-2-carbonylamino)propanoate
CID 55485219
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8521613
N-[2-(5-acetylthiophen-2-yl)ethyl]thiophene-2-carboxamide
CID 91817323
[2-[5-(acetamidomethyl)thiophen-2-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 8510072
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 26968758
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 18229368
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
CID 55448496
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 2-methylbenzoate
CID 27312891
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818774
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16572280
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556804
butyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 156853729

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The IUPAC name of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate (CID 46646082) is [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate.
What is the SMILES notation for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The canonical SMILES for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate is CC(=O)NCCc1ccc(C(=O)COC(=O)C(NC(=O)c2cccs2)C(C)C)s1.
What is the InChIKey of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The InChIKey is OCBZOSDROLHCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-12(2)18(22-19(25)17-5-4-10-28-17)20(26)27-11-15(24)16-7-6-14(29-16)8-9-21-13(3)23/h4-7,10,12,18H,8-9,11H2,1-3H3,(H,21,23)(H,22,25).
What are the key properties of [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
[2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate has a molecular weight of 436.56 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(2-acetamidoethyl)thiophen-2-yl]-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate is sourced from PubChem (CID 46646082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).