ethyl 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-5-ethylthiophene-3-carboxylate

C19H25N3O3S2 — CID 39966286

IUPACethyl 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CCc1c(C)nc(SC)nc1C
InChIInChI=1S/C19H25N3O3S2/c1-6-13-10-15(18(24)25-7-2)17(27-13)22-16(23)9-8-14-11(3)20-19(26-5)21-12(14)4/h10H,6-9H2,1-5H3,(H,22,23)
InChIKeyUOSLFGISXHECCH-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.19
Rot. Bonds8

About ethyl 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-5-ethylthiophene-3-carboxylate

ethyl 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-5-ethylthiophene-3-carboxylate (PubChem CID 39966286) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is ethyl 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-5-ethylthiophene-3-carboxylate
PubChem CID39966286
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC Nameethyl 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CCc1c(C)nc(SC)nc1C
InChIInChI=1S/C19H25N3O3S2/c1-6-13-10-15(18(24)25-7-2)17(27-13)22-16(23)9-8-14-11(3)20-19(26-5)21-12(14)4/h10H,6-9H2,1-5H3,(H,22,23)
InChIKeyUOSLFGISXHECCH-UHFFFAOYSA-N
XLogP4.19
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-ethyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]thiophene-3-carboxylate
CID 51294975
ethyl 5-ethyl-2-[3-(ethylamino)propanoylamino]thiophene-3-carboxylate
CID 62834986
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647
ethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-5-ethylthiophene-3-carboxylate
CID 19221299
ethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate
CID 107907877
ethyl 5-ethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylate
CID 114875722
ethyl 5-ethyl-2-(ethylcarbamoylamino)thiophene-3-carboxylate
CID 43404906
ethyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-ethylthiophene-3-carboxylate
CID 79812984
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(4-ethoxyphenyl)propanamide
CID 7667879
ethyl 2-[(2-cyclopentylacetyl)amino]-5-ethylthiophene-3-carboxylate
CID 60629911
ethyl 5-ethyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 43404037
ethyl 5-ethyl-2-(2-methylbutanoylamino)thiophene-3-carboxylate
CID 43409835

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-5-ethylthiophene-3-carboxylate (CID 39966286) is ethyl 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-5-ethylthiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)CCc1c(C)nc(SC)nc1C.
What is the InChIKey of ethyl 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-5-ethylthiophene-3-carboxylate?
The InChIKey is UOSLFGISXHECCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-6-13-10-15(18(24)25-7-2)17(27-13)22-16(23)9-8-14-11(3)20-19(26-5)21-12(14)4/h10H,6-9H2,1-5H3,(H,22,23).
What are the key properties of ethyl 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-5-ethylthiophene-3-carboxylate?
ethyl 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-5-ethylthiophene-3-carboxylate has a molecular weight of 407.56 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 39966286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).