ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate

C20H22N2O6S — CID 7521374

IUPACethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)OCC)c1C
InChIInChI=1S/C20H22N2O6S/c1-5-27-19(25)15-12(4)14(17(24)22-20(26)28-6-2)18(29-15)21-16(23)13-9-7-11(3)8-10-13/h7-10H,5-6H2,1-4H3,(H,21,23)(H,22,24,26)
InChIKeyGELQJYROTMXJFG-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.68
Rot. Bonds6

About ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate

ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate (PubChem CID 7521374) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate
PubChem CID7521374
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Nameethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)OCC)c1C
InChIInChI=1S/C20H22N2O6S/c1-5-27-19(25)15-12(4)14(17(24)22-20(26)28-6-2)18(29-15)21-16(23)13-9-7-11(3)8-10-13/h7-10H,5-6H2,1-4H3,(H,21,23)(H,22,24,26)
InChIKeyGELQJYROTMXJFG-UHFFFAOYSA-N
XLogP3.68
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 4-(ethoxycarbonylcarbamoyl)-5-[(3-ethylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 41044258
ethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
CID 1496173
ethyl 4-(ethoxycarbonylcarbamoyl)-5-[[2-(4-fluorophenyl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 41099914
ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-(pentanoylamino)thiophene-2-carboxylate
CID 7521382
ethyl 5-[[4-(dimethylamino)benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 7521317
diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
CID 1112428
ethyl N-[4,5-dimethyl-2-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]thiophene-3-carbonyl]carbamate
CID 121044244
ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 121041825
diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23829170
ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1376783

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate (CID 7521374) is ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate is CCOC(=O)NC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C(=O)OCC)c1C.
What is the InChIKey of ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate?
The InChIKey is GELQJYROTMXJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-5-27-19(25)15-12(4)14(17(24)22-20(26)28-6-2)18(29-15)21-16(23)13-9-7-11(3)8-10-13/h7-10H,5-6H2,1-4H3,(H,21,23)(H,22,24,26).
What are the key properties of ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate?
ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 7521374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).