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

C21H25ClN2O5S2 — CID 41274241

IUPACethyl 2-[4-(4-chlorophenyl)sulfonylbutanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCN(C)C2
InChIInChI=1S/C21H25ClN2O5S2/c1-3-29-21(26)19-16-10-11-24(2)13-17(16)30-20(19)23-18(25)5-4-12-31(27,28)15-8-6-14(22)7-9-15/h6-9H,3-5,10-13H2,1-2H3,(H,23,25)
InChIKeyMUMBDPAKRMSVGC-UHFFFAOYSA-N
MW485.03 g/mol
LogP3.76
Rot. Bonds8

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

ethyl 2-[4-(4-chlorophenyl)sulfonylbutanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 41274241) has the molecular formula C21H25ClN2O5S2 and a molecular weight of 485.03 g/mol. Its IUPAC name is ethyl 2-[4-(4-chlorophenyl)sulfonylbutanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-chlorophenyl)sulfonylbutanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID41274241
Molecular FormulaC21H25ClN2O5S2
Molecular Weight485.03 g/mol
Exact Mass484.09
IUPAC Nameethyl 2-[4-(4-chlorophenyl)sulfonylbutanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCN(C)C2
InChIInChI=1S/C21H25ClN2O5S2/c1-3-29-21(26)19-16-10-11-24(2)13-17(16)30-20(19)23-18(25)5-4-12-31(27,28)15-8-6-14(22)7-9-15/h6-9H,3-5,10-13H2,1-2H3,(H,23,25)
InChIKeyMUMBDPAKRMSVGC-UHFFFAOYSA-N
XLogP3.76
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 6-methyl-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41151553
ethyl 2-[4-(4-methylphenyl)sulfonylbutanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41272729
ethyl 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41151568
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)sulfanylpropanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41324513
ethyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3640440
2-[4-(benzenesulfonyl)butanoylamino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 41272548
ethyl 2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44901146
ethyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973207
2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16832989
ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41086852
ethyl 2-[(2,4-dichlorobenzoyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
CID 44973245

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-chlorophenyl)sulfonylbutanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[4-(4-chlorophenyl)sulfonylbutanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 41274241) is ethyl 2-[4-(4-chlorophenyl)sulfonylbutanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-chlorophenyl)sulfonylbutanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-chlorophenyl)sulfonylbutanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)CCCS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCN(C)C2.
What is the InChIKey of ethyl 2-[4-(4-chlorophenyl)sulfonylbutanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is MUMBDPAKRMSVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S2/c1-3-29-21(26)19-16-10-11-24(2)13-17(16)30-20(19)23-18(25)5-4-12-31(27,28)15-8-6-14(22)7-9-15/h6-9H,3-5,10-13H2,1-2H3,(H,23,25).
What are the key properties of ethyl 2-[4-(4-chlorophenyl)sulfonylbutanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 2-[4-(4-chlorophenyl)sulfonylbutanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 485.03 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-chlorophenyl)sulfonylbutanoylamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 41274241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).