ethyl 5-[[2-(6-acetamidohexanoyloxy)acetyl]amino]-3-methylthiophene-2-carboxylate

C18H26N2O6S — CID 55999064

IUPACethyl 5-[[2-(6-acetamidohexanoyloxy)acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)CCCCCNC(C)=O)cc1C
InChIInChI=1S/C18H26N2O6S/c1-4-25-18(24)17-12(2)10-15(27-17)20-14(22)11-26-16(23)8-6-5-7-9-19-13(3)21/h10H,4-9,11H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyOMKYDGYBNCZLKH-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.41
Rot. Bonds11

About ethyl 5-[[2-(6-acetamidohexanoyloxy)acetyl]amino]-3-methylthiophene-2-carboxylate

ethyl 5-[[2-(6-acetamidohexanoyloxy)acetyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 55999064) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is ethyl 5-[[2-(6-acetamidohexanoyloxy)acetyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(6-acetamidohexanoyloxy)acetyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID55999064
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Nameethyl 5-[[2-(6-acetamidohexanoyloxy)acetyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)COC(=O)CCCCCNC(C)=O)cc1C
InChIInChI=1S/C18H26N2O6S/c1-4-25-18(24)17-12(2)10-15(27-17)20-14(22)11-26-16(23)8-6-5-7-9-19-13(3)21/h10H,4-9,11H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyOMKYDGYBNCZLKH-UHFFFAOYSA-N
XLogP2.41
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methyl-5-[[2-[4-(4-methylphenyl)-4-oxobutanoyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 55465194
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate
CID 43403931
ethyl 5-[(2-ethoxyacetyl)amino]-3-methylthiophene-2-carboxylate
CID 43422858
ethyl 5-[[2-[4-(4-ethoxyphenyl)-4-oxobutanoyl]oxyacetyl]amino]-3-methylthiophene-2-carboxylate
CID 55465437
ethyl 5-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 24569681
ethyl 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 8582351
ethyl 3-methyl-5-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-2-carboxylate
CID 78794807
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate
CID 43423510
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-acetamidohexanoate
CID 55734747
[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18128411

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(6-acetamidohexanoyloxy)acetyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[2-(6-acetamidohexanoyloxy)acetyl]amino]-3-methylthiophene-2-carboxylate (CID 55999064) is ethyl 5-[[2-(6-acetamidohexanoyloxy)acetyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(6-acetamidohexanoyloxy)acetyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-(6-acetamidohexanoyloxy)acetyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)COC(=O)CCCCCNC(C)=O)cc1C.
What is the InChIKey of ethyl 5-[[2-(6-acetamidohexanoyloxy)acetyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is OMKYDGYBNCZLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-4-25-18(24)17-12(2)10-15(27-17)20-14(22)11-26-16(23)8-6-5-7-9-19-13(3)21/h10H,4-9,11H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of ethyl 5-[[2-(6-acetamidohexanoyloxy)acetyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[[2-(6-acetamidohexanoyloxy)acetyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 2.41, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(6-acetamidohexanoyloxy)acetyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 55999064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).