ethyl 3-cyano-2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C19H18FN3O5S2 — CID 41151818

IUPACethyl 3-cyano-2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)c2C#N)C1
InChIInChI=1S/C19H18FN3O5S2/c1-2-28-19(25)23-8-7-14-15(9-21)18(29-16(14)10-23)22-17(24)11-30(26,27)13-5-3-12(20)4-6-13/h3-6H,2,7-8,10-11H2,1H3,(H,22,24)
InChIKeyHDKJEJARZXEKSR-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.69
Rot. Bonds5

About ethyl 3-cyano-2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-cyano-2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 41151818) has the molecular formula C19H18FN3O5S2 and a molecular weight of 451.50 g/mol. Its IUPAC name is ethyl 3-cyano-2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID41151818
Molecular FormulaC19H18FN3O5S2
Molecular Weight451.50 g/mol
Exact Mass451.07
IUPAC Nameethyl 3-cyano-2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)c2C#N)C1
InChIInChI=1S/C19H18FN3O5S2/c1-2-28-19(25)23-8-7-14-15(9-21)18(29-16(14)10-23)22-17(24)11-30(26,27)13-5-3-12(20)4-6-13/h3-6H,2,7-8,10-11H2,1H3,(H,22,24)
InChIKeyHDKJEJARZXEKSR-UHFFFAOYSA-N
XLogP2.69
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-cyano-2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Related Compounds

ethyl 3-cyano-2-[(2,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993637
ethyl 3-cyano-2-[[4-(diethylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5069614
ethyl 3-cyano-2-[(2-phenylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3316497
ethyl 3-cyano-2-[[2-(2-fluorophenoxy)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993631
ethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 16924098
ethyl 3-cyano-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5206093
ethyl 3-cyano-2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41364030
ethyl 3-cyano-2-(3,3-diphenylpropanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993633
ethyl 2-[(4-acetylbenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3260996
ethyl 2-[3-(4-chlorophenyl)propanoylamino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 11711416
ethyl 3-cyano-2-[(2,6-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4062915
ethyl 3-cyano-2-[(4-methoxycarbonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3675396

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 41151818) is ethyl 3-cyano-2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)c2C#N)C1.
What is the InChIKey of ethyl 3-cyano-2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is HDKJEJARZXEKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O5S2/c1-2-28-19(25)23-8-7-14-15(9-21)18(29-16(14)10-23)22-17(24)11-30(26,27)13-5-3-12(20)4-6-13/h3-6H,2,7-8,10-11H2,1H3,(H,22,24).
What are the key properties of ethyl 3-cyano-2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-cyano-2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 451.50 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 41151818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).