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

C20H21N3O6S2 — CID 41006259

IUPACethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C#N)c1C
InChIInChI=1S/C20H21N3O6S2/c1-3-29-20(25)17-13(2)16(12-21)19(30-17)22-18(24)14-4-6-15(7-5-14)31(26,27)23-8-10-28-11-9-23/h4-7H,3,8-11H2,1-2H3,(H,22,24)
InChIKeyWWQHXGFUXZVMQF-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.38
Rot. Bonds6

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

ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate (PubChem CID 41006259) has the molecular formula C20H21N3O6S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
PubChem CID41006259
Molecular FormulaC20H21N3O6S2
Molecular Weight463.54 g/mol
Exact Mass463.09
IUPAC Nameethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C#N)c1C
InChIInChI=1S/C20H21N3O6S2/c1-3-29-20(25)17-13(2)16(12-21)19(30-17)22-18(24)14-4-6-15(7-5-14)31(26,27)23-8-10-28-11-9-23/h4-7H,3,8-11H2,1-2H3,(H,22,24)
InChIKeyWWQHXGFUXZVMQF-UHFFFAOYSA-N
XLogP2.38
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
CID 4571764
ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate
CID 71580047
diethyl 3-methyl-5-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2883986
ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
ethyl 4-cyano-3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 1406483
ethyl 4-cyano-3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]thiophene-2-carboxylate
CID 43981369
ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 3679747
ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 55333508
ethyl 5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 16861777
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
N-(3-cyanothiophen-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 2105108
ethyl 6-acetyl-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4110744

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate (CID 41006259) is ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate?
The InChIKey is WWQHXGFUXZVMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S2/c1-3-29-20(25)17-13(2)16(12-21)19(30-17)22-18(24)14-4-6-15(7-5-14)31(26,27)23-8-10-28-11-9-23/h4-7H,3,8-11H2,1-2H3,(H,22,24).
What are the key properties of ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate has a molecular weight of 463.54 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 41006259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).