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

C20H22N2O8S2 — CID 41028477

IUPACethyl 5-[(2-ethylsulfonylbenzoyl)amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccccc2S(=O)(=O)CC)c(C(=O)NC(=O)OC)c1C
InChIInChI=1S/C20H22N2O8S2/c1-5-30-19(25)15-11(3)14(17(24)22-20(26)29-4)18(31-15)21-16(23)12-9-7-8-10-13(12)32(27,28)6-2/h7-10H,5-6H2,1-4H3,(H,21,23)(H,22,24,26)
InChIKeyWRMXBLRPOABZMV-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.78
Rot. Bonds7

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

ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate (PubChem CID 41028477) has the molecular formula C20H22N2O8S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-ethylsulfonylbenzoyl)amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
PubChem CID41028477
Molecular FormulaC20H22N2O8S2
Molecular Weight482.54 g/mol
Exact Mass482.08
IUPAC Nameethyl 5-[(2-ethylsulfonylbenzoyl)amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccccc2S(=O)(=O)CC)c(C(=O)NC(=O)OC)c1C
InChIInChI=1S/C20H22N2O8S2/c1-5-30-19(25)15-11(3)14(17(24)22-20(26)29-4)18(31-15)21-16(23)12-9-7-8-10-13(12)32(27,28)6-2/h7-10H,5-6H2,1-4H3,(H,21,23)(H,22,24,26)
InChIKeyWRMXBLRPOABZMV-UHFFFAOYSA-N
XLogP2.78
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-3-methyl-4-thiocyanatothiophene-2-carboxylate
CID 41028449
ethyl 4-(methoxycarbonylcarbamoyl)-3-methyl-5-(3-phenylpropanoylamino)thiophene-2-carboxylate
CID 7521366
ethyl 4-(ethoxycarbonylcarbamoyl)-5-[(3-ethylsulfonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 41044258
ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 121041239
ethyl 4,5-dimethyl-2-[(2-methylsulfonylbenzoyl)amino]thiophene-3-carboxylate
CID 7565512
ethyl 4-carbamoyl-5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 7521227
ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate
CID 7521374
ethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate
CID 7521196
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
4-O-ethyl 2-O-methyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 23935099
diethyl 5-[[2-(benzenesulfonamido)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 121040692
ethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 41099798

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate (CID 41028477) is ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccccc2S(=O)(=O)CC)c(C(=O)NC(=O)OC)c1C.
What is the InChIKey of ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate?
The InChIKey is WRMXBLRPOABZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O8S2/c1-5-30-19(25)15-11(3)14(17(24)22-20(26)29-4)18(31-15)21-16(23)12-9-7-8-10-13(12)32(27,28)6-2/h7-10H,5-6H2,1-4H3,(H,21,23)(H,22,24,26).
What are the key properties of ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate?
ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-ethylsulfonylbenzoyl)amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 41028477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).