ethyl 5-(diethylcarbamoyl)-2-(2-ethylhexanoylamino)-4-methylthiophene-3-carboxylate

C21H34N2O4S — CID 4054403

IUPACethyl 5-(diethylcarbamoyl)-2-(2-ethylhexanoylamino)-4-methylthiophene-3-carboxylate
SMILESCCCCC(CC)C(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C(=O)OCC
InChIInChI=1S/C21H34N2O4S/c1-7-12-13-15(8-2)18(24)22-19-16(21(26)27-11-5)14(6)17(28-19)20(25)23(9-3)10-4/h15H,7-13H2,1-6H3,(H,22,24)
InChIKeyOMQLITWGNPEXGE-UHFFFAOYSA-N
MW410.58 g/mol
LogP4.87
Rot. Bonds11

About ethyl 5-(diethylcarbamoyl)-2-(2-ethylhexanoylamino)-4-methylthiophene-3-carboxylate

ethyl 5-(diethylcarbamoyl)-2-(2-ethylhexanoylamino)-4-methylthiophene-3-carboxylate (PubChem CID 4054403) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is ethyl 5-(diethylcarbamoyl)-2-(2-ethylhexanoylamino)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(diethylcarbamoyl)-2-(2-ethylhexanoylamino)-4-methylthiophene-3-carboxylate
PubChem CID4054403
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC Nameethyl 5-(diethylcarbamoyl)-2-(2-ethylhexanoylamino)-4-methylthiophene-3-carboxylate
SMILESCCCCC(CC)C(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C(=O)OCC
InChIInChI=1S/C21H34N2O4S/c1-7-12-13-15(8-2)18(24)22-19-16(21(26)27-11-5)14(6)17(28-19)20(25)23(9-3)10-4/h15H,7-13H2,1-6H3,(H,22,24)
InChIKeyOMQLITWGNPEXGE-UHFFFAOYSA-N
XLogP4.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 5-(diethylcarbamoyl)-2-(2-ethylbutanoylamino)-4-methylthiophene-3-carboxylate
CID 5093414
ethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate
CID 4527062
ethyl 2-(3-chloropropanoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3416227
ethyl 2-(2-ethylbutanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4583050
2-(2-ethylhexanoylamino)-4,5-dimethylthiophene-3-carboxamide
CID 4195204
ethyl 5-(diethylcarbamoyl)-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1222296
ethyl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]carbamoyl]pyridine-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 4224886
methyl 4-ethyl-2-(2-ethylhexanoylamino)-5-methylthiophene-3-carboxylate
CID 4190040
ethyl 5-(diethylcarbamoyl)-4-methyl-2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarbonyl)amino]thiophene-3-carboxylate
CID 3269988
ethyl 5-(diethylcarbamoyl)-2-(furan-2-carbonylamino)-4-methylthiophene-3-carboxylate
CID 1221585
propan-2-yl 2-[(2,2-dichloroacetyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1028227
ethyl 2-(cyclohexylcarbamoylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4681804

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(diethylcarbamoyl)-2-(2-ethylhexanoylamino)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(diethylcarbamoyl)-2-(2-ethylhexanoylamino)-4-methylthiophene-3-carboxylate (CID 4054403) is ethyl 5-(diethylcarbamoyl)-2-(2-ethylhexanoylamino)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(diethylcarbamoyl)-2-(2-ethylhexanoylamino)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(diethylcarbamoyl)-2-(2-ethylhexanoylamino)-4-methylthiophene-3-carboxylate is CCCCC(CC)C(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 5-(diethylcarbamoyl)-2-(2-ethylhexanoylamino)-4-methylthiophene-3-carboxylate?
The InChIKey is OMQLITWGNPEXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O4S/c1-7-12-13-15(8-2)18(24)22-19-16(21(26)27-11-5)14(6)17(28-19)20(25)23(9-3)10-4/h15H,7-13H2,1-6H3,(H,22,24).
What are the key properties of ethyl 5-(diethylcarbamoyl)-2-(2-ethylhexanoylamino)-4-methylthiophene-3-carboxylate?
ethyl 5-(diethylcarbamoyl)-2-(2-ethylhexanoylamino)-4-methylthiophene-3-carboxylate has a molecular weight of 410.58 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diethylcarbamoyl)-2-(2-ethylhexanoylamino)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 4054403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).