ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate

C21H23N3O5S2 — CID 4571764

IUPACethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C#N)c1C
InChIInChI=1S/C21H23N3O5S2/c1-3-29-21(26)18-14(2)17(13-22)20(30-18)23-19(25)15-7-9-16(10-8-15)31(27,28)24-11-5-4-6-12-24/h7-10H,3-6,11-12H2,1-2H3,(H,23,25)
InChIKeyCDRUWTYXSGFVBK-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.53
Rot. Bonds6

About ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate (PubChem CID 4571764) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
PubChem CID4571764
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Nameethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C#N)c1C
InChIInChI=1S/C21H23N3O5S2/c1-3-29-21(26)18-14(2)17(13-22)20(30-18)23-19(25)15-7-9-16(10-8-15)31(27,28)24-11-5-4-6-12-24/h7-10H,3-6,11-12H2,1-2H3,(H,23,25)
InChIKeyCDRUWTYXSGFVBK-UHFFFAOYSA-N
XLogP3.53
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
CID 41006259
diethyl 3-methyl-5-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2883986
ethyl 5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 16861777
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate
CID 71580047
ethyl 4-cyano-3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 1406483
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5159977
ethyl 4-[4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3567730
ethyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate
CID 4598099
ethyl 4-cyano-3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]thiophene-2-carboxylate
CID 43981369
ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 26266832
ethyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-3-carboxylate
CID 7166930

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate (CID 4571764) is ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate?
The InChIKey is CDRUWTYXSGFVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-3-29-21(26)18-14(2)17(13-22)20(30-18)23-19(25)15-7-9-16(10-8-15)31(27,28)24-11-5-4-6-12-24/h7-10H,3-6,11-12H2,1-2H3,(H,23,25).
What are the key properties of ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate has a molecular weight of 461.57 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 4571764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).