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

C17H27NO3S — CID 4190040

IUPACmethyl 4-ethyl-2-(2-ethylhexanoylamino)-5-methylthiophene-3-carboxylate
SMILESCCCCC(CC)C(=O)Nc1sc(C)c(CC)c1C(=O)OC
InChIInChI=1S/C17H27NO3S/c1-6-9-10-12(7-2)15(19)18-16-14(17(20)21-5)13(8-3)11(4)22-16/h12H,6-10H2,1-5H3,(H,18,19)
InChIKeyCEMINFUBKMLSKO-UHFFFAOYSA-N
MW325.47 g/mol
LogP4.56
Rot. Bonds8

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

methyl 4-ethyl-2-(2-ethylhexanoylamino)-5-methylthiophene-3-carboxylate (PubChem CID 4190040) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is methyl 4-ethyl-2-(2-ethylhexanoylamino)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-2-(2-ethylhexanoylamino)-5-methylthiophene-3-carboxylate
PubChem CID4190040
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Namemethyl 4-ethyl-2-(2-ethylhexanoylamino)-5-methylthiophene-3-carboxylate
SMILESCCCCC(CC)C(=O)Nc1sc(C)c(CC)c1C(=O)OC
InChIInChI=1S/C17H27NO3S/c1-6-9-10-12(7-2)15(19)18-16-14(17(20)21-5)13(8-3)11(4)22-16/h12H,6-10H2,1-5H3,(H,18,19)
InChIKeyCEMINFUBKMLSKO-UHFFFAOYSA-N
XLogP4.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethylhexanoylamino)-4,5-dimethylthiophene-3-carboxamide
CID 4195204
ethyl 5-(diethylcarbamoyl)-2-(2-ethylhexanoylamino)-4-methylthiophene-3-carboxylate
CID 4054403
ethyl 2-(2-chloropropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 43132157
propan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate
CID 4549408
ethyl 2-(2-ethylbutanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4583050
propan-2-yl 2-[[(2R)-2-ethylhexanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 40579383
ethyl 4-cyano-5-(2-ethylhexanoylamino)-3-methylthiophene-2-carboxylate
CID 4527062
methyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 4080664
methyl 4-ethyl-5-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate
CID 71654768
propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate
CID 5144166
methyl 4-ethyl-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
CID 807614
methyl 2-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 22197992

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-2-(2-ethylhexanoylamino)-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-ethyl-2-(2-ethylhexanoylamino)-5-methylthiophene-3-carboxylate (CID 4190040) is methyl 4-ethyl-2-(2-ethylhexanoylamino)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-ethyl-2-(2-ethylhexanoylamino)-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-ethyl-2-(2-ethylhexanoylamino)-5-methylthiophene-3-carboxylate is CCCCC(CC)C(=O)Nc1sc(C)c(CC)c1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-2-(2-ethylhexanoylamino)-5-methylthiophene-3-carboxylate?
The InChIKey is CEMINFUBKMLSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-6-9-10-12(7-2)15(19)18-16-14(17(20)21-5)13(8-3)11(4)22-16/h12H,6-10H2,1-5H3,(H,18,19).
What are the key properties of methyl 4-ethyl-2-(2-ethylhexanoylamino)-5-methylthiophene-3-carboxylate?
methyl 4-ethyl-2-(2-ethylhexanoylamino)-5-methylthiophene-3-carboxylate has a molecular weight of 325.47 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-2-(2-ethylhexanoylamino)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 4190040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).