ethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate

C17H23NO4S — CID 706257

IUPACethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CCCCC2)sc(C(C)=O)c1C
InChIInChI=1S/C17H23NO4S/c1-4-22-17(21)13-10(2)14(11(3)19)23-16(13)18-15(20)12-8-6-5-7-9-12/h12H,4-9H2,1-3H3,(H,18,20)
InChIKeyNSKYFYCHNZPFIA-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.95
Rot. Bonds5

About ethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate (PubChem CID 706257) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is ethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate
PubChem CID706257
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nameethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CCCCC2)sc(C(C)=O)c1C
InChIInChI=1S/C17H23NO4S/c1-4-22-17(21)13-10(2)14(11(3)19)23-16(13)18-15(20)12-8-6-5-7-9-12/h12H,4-9H2,1-3H3,(H,18,20)
InChIKeyNSKYFYCHNZPFIA-UHFFFAOYSA-N
XLogP3.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(cyclopropanecarbonylamino)-4-methyl-5-(piperidine-1-carbonyl)thiophene-3-carboxylate
CID 17064171
[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium
CID 9265081
ethyl 2-(cyclopropanecarbonylamino)-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17063366
ethyl 5-acetyl-2-[(2-cyclopentylsulfanylacetyl)amino]-4-methylthiophene-3-carboxylate
CID 7395651
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
diethyl 5-(cyclohexylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693670
ethyl 5-acetyl-4-methyl-2-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 2118603
ethyl 5-(cyclohexanecarbonylamino)-3-methyl-1,2-thiazole-4-carboxylate
CID 6470295
ethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2459240
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
diethyl 5-[[2-[cyclopentyl(methyl)amino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16576373
ethyl 5-carbamoyl-2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17376108

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate (CID 706257) is ethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2CCCCC2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate?
The InChIKey is NSKYFYCHNZPFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-4-22-17(21)13-10(2)14(11(3)19)23-16(13)18-15(20)12-8-6-5-7-9-12/h12H,4-9H2,1-3H3,(H,18,20).
What are the key properties of ethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 706257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).