methyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

C13H15N3O3S2 — CID 19727779

IUPACmethyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)CSc1nccn1C
InChIInChI=1S/C13H15N3O3S2/c1-8-6-9(12(18)19-3)11(21-8)15-10(17)7-20-13-14-4-5-16(13)2/h4-6H,7H2,1-3H3,(H,15,17)
InChIKeyGUXXBGZDULKTAB-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.31
Rot. Bonds5

About methyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate

methyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (PubChem CID 19727779) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is methyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
PubChem CID19727779
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC Namemethyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)CSc1nccn1C
InChIInChI=1S/C13H15N3O3S2/c1-8-6-9(12(18)19-3)11(21-8)15-10(17)7-20-13-14-4-5-16(13)2/h4-6H,7H2,1-3H3,(H,15,17)
InChIKeyGUXXBGZDULKTAB-UHFFFAOYSA-N
XLogP2.31
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 6469549
methyl 5-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17307824
dimethyl 3-(2-methoxy-2-oxoethyl)-5-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
CID 27694600
methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19727768
methyl 2-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19728660
methyl 2-[[2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19640103
methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 17429730
methyl 2-[[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19727966
methyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19727780
methyl 2-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19730030
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 7364481
methyl 2-[[2-[[4-ethyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19632181

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate (CID 19727779) is methyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)CSc1nccn1C.
What is the InChIKey of methyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
The InChIKey is GUXXBGZDULKTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-8-6-9(12(18)19-3)11(21-8)15-10(17)7-20-13-14-4-5-16(13)2/h4-6H,7H2,1-3H3,(H,15,17).
What are the key properties of methyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate?
methyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate has a molecular weight of 325.42 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19727779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).