ethyl 5-(benzenesulfonamido)-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate

C21H20N2O5S2 — CID 126063687

IUPACethyl 5-(benzenesulfonamido)-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NS(=O)(=O)c2ccccc2)c(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C21H20N2O5S2/c1-3-28-21(25)18-14(2)17(19(24)22-15-10-6-4-7-11-15)20(29-18)23-30(26,27)16-12-8-5-9-13-16/h4-13,23H,3H2,1-2H3,(H,22,24)
InChIKeyKIAUWRSKIBTFLL-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.29
Rot. Bonds7

About ethyl 5-(benzenesulfonamido)-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate

ethyl 5-(benzenesulfonamido)-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate (PubChem CID 126063687) has the molecular formula C21H20N2O5S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl 5-(benzenesulfonamido)-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzenesulfonamido)-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
PubChem CID126063687
Molecular FormulaC21H20N2O5S2
Molecular Weight444.53 g/mol
Exact Mass444.08
IUPAC Nameethyl 5-(benzenesulfonamido)-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NS(=O)(=O)c2ccccc2)c(C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C21H20N2O5S2/c1-3-28-21(25)18-14(2)17(19(24)22-15-10-6-4-7-11-15)20(29-18)23-30(26,27)16-12-8-5-9-13-16/h4-13,23H,3H2,1-2H3,(H,22,24)
InChIKeyKIAUWRSKIBTFLL-UHFFFAOYSA-N
XLogP4.29
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 121041825
diethyl 5-[[2-(benzenesulfonamido)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 121040692
ethyl 5-[(4-fluorobenzoyl)amino]-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate
CID 1496173
ethyl 3-methyl-4-(phenylcarbamoyl)-5-[(2-piperidin-1-ylacetyl)amino]thiophene-2-carboxylate
CID 21383079
diethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 121041096
ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 121041238
ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 121041239
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 28693937
ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate
CID 121046264
ethyl 5-acetamido-4-(benzylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 126118149
ethyl 5-amino-4-[(4-methoxyphenyl)carbamoyl]-3-methylthiophene-2-carboxylate
CID 4771964

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzenesulfonamido)-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(benzenesulfonamido)-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate (CID 126063687) is ethyl 5-(benzenesulfonamido)-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(benzenesulfonamido)-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(benzenesulfonamido)-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate is CCOC(=O)c1sc(NS(=O)(=O)c2ccccc2)c(C(=O)Nc2ccccc2)c1C.
What is the InChIKey of ethyl 5-(benzenesulfonamido)-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate?
The InChIKey is KIAUWRSKIBTFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S2/c1-3-28-21(25)18-14(2)17(19(24)22-15-10-6-4-7-11-15)20(29-18)23-30(26,27)16-12-8-5-9-13-16/h4-13,23H,3H2,1-2H3,(H,22,24).
What are the key properties of ethyl 5-(benzenesulfonamido)-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate?
ethyl 5-(benzenesulfonamido)-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzenesulfonamido)-3-methyl-4-(phenylcarbamoyl)thiophene-2-carboxylate is sourced from PubChem (CID 126063687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).