ethyl 4-(ethoxycarbonylcarbamoyl)-5-[(3-ethylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate

C21H24N2O8S2 — CID 41044258

IUPACethyl 4-(ethoxycarbonylcarbamoyl)-5-[(3-ethylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)CC)c2)sc(C(=O)OCC)c1C
InChIInChI=1S/C21H24N2O8S2/c1-5-30-20(26)16-12(4)15(18(25)23-21(27)31-6-2)19(32-16)22-17(24)13-9-8-10-14(11-13)33(28,29)7-3/h8-11H,5-7H2,1-4H3,(H,22,24)(H,23,25,27)
InChIKeyJXXXLFYFFKLYKL-UHFFFAOYSA-N
MW496.56 g/mol
LogP3.17
Rot. Bonds8

About ethyl 4-(ethoxycarbonylcarbamoyl)-5-[(3-ethylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate

ethyl 4-(ethoxycarbonylcarbamoyl)-5-[(3-ethylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 41044258) has the molecular formula C21H24N2O8S2 and a molecular weight of 496.56 g/mol. Its IUPAC name is ethyl 4-(ethoxycarbonylcarbamoyl)-5-[(3-ethylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(ethoxycarbonylcarbamoyl)-5-[(3-ethylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
PubChem CID41044258
Molecular FormulaC21H24N2O8S2
Molecular Weight496.56 g/mol
Exact Mass496.10
IUPAC Nameethyl 4-(ethoxycarbonylcarbamoyl)-5-[(3-ethylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)NC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)CC)c2)sc(C(=O)OCC)c1C
InChIInChI=1S/C21H24N2O8S2/c1-5-30-20(26)16-12(4)15(18(25)23-21(27)31-6-2)19(32-16)22-17(24)13-9-8-10-14(11-13)33(28,29)7-3/h8-11H,5-7H2,1-4H3,(H,22,24)(H,23,25,27)
InChIKeyJXXXLFYFFKLYKL-UHFFFAOYSA-N
XLogP3.17
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl N-[2-[(3-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 16822972
ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 121041825
ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate
CID 7521374
ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 41028477
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 121041239
ethyl N-[2-[(3-methylsulfonylbenzoyl)amino]thiophene-3-carbonyl]carbamate
CID 7565713
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
diethyl 5-[(3,4-difluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1227156
ethyl N-[2-[[3-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-4,5-dimethylthiophene-3-carbonyl]carbamate
CID 121042221

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(ethoxycarbonylcarbamoyl)-5-[(3-ethylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-(ethoxycarbonylcarbamoyl)-5-[(3-ethylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate (CID 41044258) is ethyl 4-(ethoxycarbonylcarbamoyl)-5-[(3-ethylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-(ethoxycarbonylcarbamoyl)-5-[(3-ethylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-(ethoxycarbonylcarbamoyl)-5-[(3-ethylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate is CCOC(=O)NC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)CC)c2)sc(C(=O)OCC)c1C.
What is the InChIKey of ethyl 4-(ethoxycarbonylcarbamoyl)-5-[(3-ethylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is JXXXLFYFFKLYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O8S2/c1-5-30-20(26)16-12(4)15(18(25)23-21(27)31-6-2)19(32-16)22-17(24)13-9-8-10-14(11-13)33(28,29)7-3/h8-11H,5-7H2,1-4H3,(H,22,24)(H,23,25,27).
What are the key properties of ethyl 4-(ethoxycarbonylcarbamoyl)-5-[(3-ethylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate?
ethyl 4-(ethoxycarbonylcarbamoyl)-5-[(3-ethylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 496.56 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(ethoxycarbonylcarbamoyl)-5-[(3-ethylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 41044258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).