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

C16H19N3O5S2 — CID 55667070

IUPACmethyl 4,5-dimethyl-2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(C)S(=O)(=O)c2cccnc2)sc(C)c1C
InChIInChI=1S/C16H19N3O5S2/c1-10-11(2)25-15(14(10)16(21)24-4)18-13(20)9-19(3)26(22,23)12-6-5-7-17-8-12/h5-8H,9H2,1-4H3,(H,18,20)
InChIKeyCEAKPSNQULRAPE-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.81
Rot. Bonds6

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

methyl 4,5-dimethyl-2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]thiophene-3-carboxylate (PubChem CID 55667070) has the molecular formula C16H19N3O5S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]thiophene-3-carboxylate
PubChem CID55667070
Molecular FormulaC16H19N3O5S2
Molecular Weight397.48 g/mol
Exact Mass397.08
IUPAC Namemethyl 4,5-dimethyl-2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(C)S(=O)(=O)c2cccnc2)sc(C)c1C
InChIInChI=1S/C16H19N3O5S2/c1-10-11(2)25-15(14(10)16(21)24-4)18-13(20)9-19(3)26(22,23)12-6-5-7-17-8-12/h5-8H,9H2,1-4H3,(H,18,20)
InChIKeyCEAKPSNQULRAPE-UHFFFAOYSA-N
XLogP1.81
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4,5-dimethyl-2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

(2R)-3-methyl-2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid
CID 119369262
2-[methyl(pyridin-3-ylsulfonyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 47029650
N-(3-aminobutyl)-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide
CID 119495672
methyl 2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 9058032
methyl 2-[[2-[(3-chlorophenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 9251420
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-pyridin-3-ylacetamide
CID 17380536
2-[methyl(pyridin-3-ylsulfonyl)amino]-N-(2-phenylsulfanylphenyl)acetamide
CID 55663160
methyl 2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2658664
4-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]butanoic acid
CID 119352881
dimethyl 3-methyl-5-(pyridine-3-carbonylamino)thiophene-2,4-dicarboxylate
CID 896695
N-[3-(aminomethyl)pentan-3-yl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide
CID 119569250
N-[2-(methylamino)propyl]-2-[methyl(pyridin-3-ylsulfonyl)amino]acetamide;dihydrochloride
CID 120830025

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]thiophene-3-carboxylate (CID 55667070) is methyl 4,5-dimethyl-2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN(C)S(=O)(=O)c2cccnc2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is CEAKPSNQULRAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S2/c1-10-11(2)25-15(14(10)16(21)24-4)18-13(20)9-19(3)26(22,23)12-6-5-7-17-8-12/h5-8H,9H2,1-4H3,(H,18,20).
What are the key properties of methyl 4,5-dimethyl-2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[[2-[methyl(pyridin-3-ylsulfonyl)amino]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 55667070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).