ethyl 6-methyl-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C21H26N2O5S2 — CID 41151553

IUPACethyl 6-methyl-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc2c1CCN(C)C2
InChIInChI=1S/C21H26N2O5S2/c1-4-28-21(25)19-16-9-11-23(3)13-17(16)29-20(19)22-18(24)10-12-30(26,27)15-7-5-14(2)6-8-15/h5-8H,4,9-13H2,1-3H3,(H,22,24)
InChIKeyIUMNSLKEMHFZLT-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.02
Rot. Bonds7

About ethyl 6-methyl-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-methyl-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 41151553) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is ethyl 6-methyl-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID41151553
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Nameethyl 6-methyl-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc2c1CCN(C)C2
InChIInChI=1S/C21H26N2O5S2/c1-4-28-21(25)19-16-9-11-23(3)13-17(16)29-20(19)22-18(24)10-12-30(26,27)15-7-5-14(2)6-8-15/h5-8H,4,9-13H2,1-3H3,(H,22,24)
InChIKeyIUMNSLKEMHFZLT-UHFFFAOYSA-N
XLogP3.02
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-methyl-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41151568
ethyl 2-[4-(4-chlorophenyl)sulfonylbutanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41274241
ethyl 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41272729
ethyl 6-methyl-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44989541
ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 41323826
ethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 16863633
ethyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3640440
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2222334
ethyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973207
ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41324513
ethyl 6-methyl-2-(methylcarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 134113577
ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44901146

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 41151553) is ethyl 6-methyl-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc2c1CCN(C)C2.
What is the InChIKey of ethyl 6-methyl-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is IUMNSLKEMHFZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-4-28-21(25)19-16-9-11-23(3)13-17(16)29-20(19)22-18(24)10-12-30(26,27)15-7-5-14(2)6-8-15/h5-8H,4,9-13H2,1-3H3,(H,22,24).
What are the key properties of ethyl 6-methyl-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 6-methyl-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 41151553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).