ethyl 2-[[(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C18H23N3O3S2 — CID 1132602

IUPACethyl 2-[[(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc(C)cc(C)n2)sc(C)c1C
InChIInChI=1S/C18H23N3O3S2/c1-7-24-17(23)14-11(4)12(5)25-16(14)21-15(22)13(6)26-18-19-9(2)8-10(3)20-18/h8,13H,7H2,1-6H3,(H,21,22)/t13-/m1/s1
InChIKeyGEHUVGQMJSPGEZ-CYBMUJFWSA-N
MW393.53 g/mol
LogP4.07
Rot. Bonds6

About ethyl 2-[[(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 1132602) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID1132602
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC Nameethyl 2-[[(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc(C)cc(C)n2)sc(C)c1C
InChIInChI=1S/C18H23N3O3S2/c1-7-24-17(23)14-11(4)12(5)25-16(14)21-15(22)13(6)26-18-19-9(2)8-10(3)20-18/h8,13H,7H2,1-6H3,(H,21,22)/t13-/m1/s1
InChIKeyGEHUVGQMJSPGEZ-CYBMUJFWSA-N
XLogP4.07
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

diethyl 3-methyl-5-[[(2R)-2-pyrimidin-2-ylsulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate
CID 41072512
ethyl 2-(2-ethylbutanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4583050
diethyl 3-methyl-5-[[(2R)-2-(4-oxopyrido[1,2-a][1,3,5]triazin-2-yl)sulfanylpropanoyl]amino]thiophene-2,4-dicarboxylate
CID 92509631
ethyl 2-(2-acetamidopropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 43403954
ethyl 2-[[(2R)-2-aminopentanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 107569334
ethyl 2-[(2-amino-3-methoxypropanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 81088303
ethyl 2-[(4-amino-3-methylbutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 81086577
ethyl 2-[[(2S)-2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 25317664
ethyl 2-[(3,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902176
ethyl 4,5-dimethyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 4069146
ethyl 2-[2-(4-methoxyphenoxy)butanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 17034262
ethyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1191013

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 1132602) is ethyl 2-[[(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc(C)cc(C)n2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is GEHUVGQMJSPGEZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-7-24-17(23)14-11(4)12(5)25-16(14)21-15(22)13(6)26-18-19-9(2)8-10(3)20-18/h8,13H,7H2,1-6H3,(H,21,22)/t13-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 393.53 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 1132602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).