methyl 4,5-dimethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate

C15H16N2O3S2 — CID 6468834

IUPACmethyl 4,5-dimethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2ccccn2)sc(C)c1C
InChIInChI=1S/C15H16N2O3S2/c1-9-10(2)22-14(13(9)15(19)20-3)17-11(18)8-21-12-6-4-5-7-16-12/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyUDKSWDBUMAWHAB-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.28
Rot. Bonds5

About methyl 4,5-dimethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate (PubChem CID 6468834) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
PubChem CID6468834
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Namemethyl 4,5-dimethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2ccccn2)sc(C)c1C
InChIInChI=1S/C15H16N2O3S2/c1-9-10(2)22-14(13(9)15(19)20-3)17-11(18)8-21-12-6-4-5-7-16-12/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyUDKSWDBUMAWHAB-UHFFFAOYSA-N
XLogP3.28
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 3-(2-methoxy-2-oxoethyl)-5-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-2,4-dicarboxylate
CID 18198931
methyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 8813197
ethyl 5-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 6467819
methyl 5-methyl-4-phenyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 17379565
methyl 4-(2,5-dimethylphenyl)-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 19727883
methyl 2-[[2-(1-amino-4-phenylimidazol-2-yl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7152360
methyl 4,5-dimethyl-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]thiophene-3-carboxylate
CID 51335668
methyl 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19715665
methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate
CID 41085962
ethyl 5,5,7,7-tetramethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 27999828
methyl 2-fluoro-5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate
CID 3691695
methyl 2-[[2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2636640

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate (CID 6468834) is methyl 4,5-dimethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2ccccn2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is UDKSWDBUMAWHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-9-10(2)22-14(13(9)15(19)20-3)17-11(18)8-21-12-6-4-5-7-16-12/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of methyl 4,5-dimethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 6468834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).