ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate

C21H34N2O4S — CID 4060047

IUPACethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate
SMILESCCCCCCCCCCCC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OCC
InChIInChI=1S/C21H34N2O4S/c1-4-6-7-8-9-10-11-12-13-14-16(24)23-20-17(21(26)27-5-2)15(3)18(28-20)19(22)25/h4-14H2,1-3H3,(H2,22,25)(H,23,24)
InChIKeyCLFJLVOINPNNSR-UHFFFAOYSA-N
MW410.58 g/mol
LogP5.19
Rot. Bonds14

About ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate

ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate (PubChem CID 4060047) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate
PubChem CID4060047
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC Nameethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate
SMILESCCCCCCCCCCCC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OCC
InChIInChI=1S/C21H34N2O4S/c1-4-6-7-8-9-10-11-12-13-14-16(24)23-20-17(21(26)27-5-2)15(3)18(28-20)19(22)25/h4-14H2,1-3H3,(H2,22,25)(H,23,24)
InChIKeyCLFJLVOINPNNSR-UHFFFAOYSA-N
XLogP5.19
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162
ethyl 5-(dimethylcarbamoyl)-2-(heptanoylamino)-4-methylthiophene-3-carboxylate
CID 5191754
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate
CID 28694173
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61259644
ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-(pentanoylamino)thiophene-2-carboxylate
CID 7521382
ethyl 5-(dimethylcarbamoyl)-2-[[4-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 5143266
ethyl 5-carbamoyl-4-methyl-2-[(2,2,2-trichloroacetyl)amino]thiophene-3-carboxylate
CID 3552288
ethyl 5-acetyl-4-methyl-2-[(2-pentanoyloxyacetyl)amino]thiophene-3-carboxylate
CID 2628944
ethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19559910

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate (CID 4060047) is ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate is CCCCCCCCCCCC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate?
The InChIKey is CLFJLVOINPNNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-4-6-7-8-9-10-11-12-13-14-16(24)23-20-17(21(26)27-5-2)15(3)18(28-20)19(22)25/h4-14H2,1-3H3,(H2,22,25)(H,23,24).
What are the key properties of ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate?
ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate has a molecular weight of 410.58 g/mol, XLogP of 5.19, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 4060047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).