ethyl 4-cyano-3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]thiophene-2-carboxylate

C22H25N3O6S2 — CID 43981369

IUPACethyl 4-cyano-3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)c(C#N)c1C
InChIInChI=1S/C22H25N3O6S2/c1-4-30-22(27)19-14(2)18(12-23)21(32-19)24-20(26)15-7-9-17(10-8-15)33(28,29)25(3)13-16-6-5-11-31-16/h7-10,16H,4-6,11,13H2,1-3H3,(H,24,26)
InChIKeyYDNWGTLGMBPHQH-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.16
Rot. Bonds8

About ethyl 4-cyano-3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]thiophene-2-carboxylate (PubChem CID 43981369) has the molecular formula C22H25N3O6S2 and a molecular weight of 491.59 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]thiophene-2-carboxylate
PubChem CID43981369
Molecular FormulaC22H25N3O6S2
Molecular Weight491.59 g/mol
Exact Mass491.12
IUPAC Nameethyl 4-cyano-3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)c(C#N)c1C
InChIInChI=1S/C22H25N3O6S2/c1-4-30-22(27)19-14(2)18(12-23)21(32-19)24-20(26)15-7-9-17(10-8-15)33(28,29)25(3)13-16-6-5-11-31-16/h7-10,16H,4-6,11,13H2,1-3H3,(H,24,26)
InChIKeyYDNWGTLGMBPHQH-UHFFFAOYSA-N
XLogP3.16
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-cyano-3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-4-thiocyanatothiophene-2-carboxylate
CID 16833670
ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
CID 41006259
ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
CID 4571764
ethyl 5,5,7,7-tetramethyl-2-[[4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 93472601
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
methyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 16833634
methyl 3-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 16833627
methyl 4-cyano-5-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 44918905
N-(2,5-dimethylphenyl)-4-[methyl-[[(2R)-oxolan-2-yl]methyl]sulfamoyl]benzamide
CID 7202655
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate
CID 71580047

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]thiophene-2-carboxylate (CID 43981369) is ethyl 4-cyano-3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]thiophene-2-carboxylate?
The InChIKey is YDNWGTLGMBPHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S2/c1-4-30-22(27)19-14(2)18(12-23)21(32-19)24-20(26)15-7-9-17(10-8-15)33(28,29)25(3)13-16-6-5-11-31-16/h7-10,16H,4-6,11,13H2,1-3H3,(H,24,26).
What are the key properties of ethyl 4-cyano-3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]thiophene-2-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 3.16, 8 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-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 43981369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).