ethyl 2-[(2-cyclohexylsulfanylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

C18H26N2O4S2 — CID 8705585

IUPACethyl 2-[(2-cyclohexylsulfanylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSC2CCCCC2)sc(C(=O)NC)c1C
InChIInChI=1S/C18H26N2O4S2/c1-4-24-18(23)14-11(2)15(16(22)19-3)26-17(14)20-13(21)10-25-12-8-6-5-7-9-12/h12H,4-10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyBGYGFROSAJSSEU-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.60
Rot. Bonds7

About ethyl 2-[(2-cyclohexylsulfanylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate

ethyl 2-[(2-cyclohexylsulfanylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (PubChem CID 8705585) has the molecular formula C18H26N2O4S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is ethyl 2-[(2-cyclohexylsulfanylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-cyclohexylsulfanylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
PubChem CID8705585
Molecular FormulaC18H26N2O4S2
Molecular Weight398.55 g/mol
Exact Mass398.13
IUPAC Nameethyl 2-[(2-cyclohexylsulfanylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSC2CCCCC2)sc(C(=O)NC)c1C
InChIInChI=1S/C18H26N2O4S2/c1-4-24-18(23)14-11(2)15(16(22)19-3)26-17(14)20-13(21)10-25-12-8-6-5-7-9-12/h12H,4-10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyBGYGFROSAJSSEU-UHFFFAOYSA-N
XLogP3.60
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-acetyl-2-[(2-cyclopentylsulfanylacetyl)amino]-4-methylthiophene-3-carboxylate
CID 7395651
ethyl 2-[[2-[(2R)-2-ethylpiperidin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 27133990
ethyl 2-[(2-cyclopent-2-en-1-ylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 51269913
ethyl 2-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 34171441
ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 11940294
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 2682198
ethyl 2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2112646
ethyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 27629516
ethyl 2-[(2-cyclopentylsulfanylacetyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 7825650
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7777856
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 7254831
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 7364481

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-cyclohexylsulfanylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-cyclohexylsulfanylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate (CID 8705585) is ethyl 2-[(2-cyclohexylsulfanylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-cyclohexylsulfanylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-cyclohexylsulfanylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSC2CCCCC2)sc(C(=O)NC)c1C.
What is the InChIKey of ethyl 2-[(2-cyclohexylsulfanylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
The InChIKey is BGYGFROSAJSSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S2/c1-4-24-18(23)14-11(2)15(16(22)19-3)26-17(14)20-13(21)10-25-12-8-6-5-7-9-12/h12H,4-10H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of ethyl 2-[(2-cyclohexylsulfanylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate?
ethyl 2-[(2-cyclohexylsulfanylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate has a molecular weight of 398.55 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-cyclohexylsulfanylacetyl)amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate is sourced from PubChem (CID 8705585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).