ethyl 3-cyano-2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C22H24N4O5S2 — CID 41364030

IUPACethyl 3-cyano-2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)c2C#N)C1
InChIInChI=1S/C22H24N4O5S2/c1-3-31-22(28)26-11-10-17-18(12-23)21(32-19(17)13-26)24-20(27)14-4-8-16(9-5-14)33(29,30)25(2)15-6-7-15/h4-5,8-9,15H,3,6-7,10-11,13H2,1-2H3,(H,24,27)
InChIKeyJCSMXVITFMOBPY-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.17
Rot. Bonds6

About ethyl 3-cyano-2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-cyano-2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 41364030) has the molecular formula C22H24N4O5S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is ethyl 3-cyano-2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID41364030
Molecular FormulaC22H24N4O5S2
Molecular Weight488.59 g/mol
Exact Mass488.12
IUPAC Nameethyl 3-cyano-2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)c2C#N)C1
InChIInChI=1S/C22H24N4O5S2/c1-3-31-22(28)26-11-10-17-18(12-23)21(32-19(17)13-26)24-20(27)14-4-8-16(9-5-14)33(29,30)25(2)15-6-7-15/h4-5,8-9,15H,3,6-7,10-11,13H2,1-2H3,(H,24,27)
InChIKeyJCSMXVITFMOBPY-UHFFFAOYSA-N
XLogP3.17
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5206093
ethyl 2-[(4-acetylbenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3260996
ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43951839
ethyl 3-cyano-2-[(4-methoxycarbonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3675396
ethyl 2-[[4-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-(piperidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43951925
ethyl 2-[(4-benzylbenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3344400
ethyl 3-cyano-2-[(4-propan-2-yloxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3530539
ethyl 3-cyano-2-[(3-propan-2-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41147973
ethyl 2-[(4-butoxybenzoyl)amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4615366
methyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993957
ethyl 2-[[1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 16924098

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 41364030) is ethyl 3-cyano-2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)c2C#N)C1.
What is the InChIKey of ethyl 3-cyano-2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is JCSMXVITFMOBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S2/c1-3-31-22(28)26-11-10-17-18(12-23)21(32-19(17)13-26)24-20(27)14-4-8-16(9-5-14)33(29,30)25(2)15-6-7-15/h4-5,8-9,15H,3,6-7,10-11,13H2,1-2H3,(H,24,27).
What are the key properties of ethyl 3-cyano-2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
ethyl 3-cyano-2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 488.59 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-[[4-[cyclopropyl(methyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 41364030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).