ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate

C28H23N3O5S3 — CID 121046264

IUPACethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c(-c2nc3ccccc3s2)c1C
InChIInChI=1S/C28H23N3O5S3/c1-3-36-28(33)24-17(2)23(26-29-21-14-7-8-15-22(21)37-26)27(38-24)30-25(32)18-10-9-11-19(16-18)31-39(34,35)20-12-5-4-6-13-20/h4-16,31H,3H2,1-2H3,(H,30,32)
InChIKeyLQDNZLOOTROUMC-UHFFFAOYSA-N
MW577.71 g/mol
LogP6.56
Rot. Bonds8

About ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate

ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate (PubChem CID 121046264) has the molecular formula C28H23N3O5S3 and a molecular weight of 577.71 g/mol. Its IUPAC name is ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate
PubChem CID121046264
Molecular FormulaC28H23N3O5S3
Molecular Weight577.71 g/mol
Exact Mass577.08
IUPAC Nameethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c(-c2nc3ccccc3s2)c1C
InChIInChI=1S/C28H23N3O5S3/c1-3-36-28(33)24-17(2)23(26-29-21-14-7-8-15-22(21)37-26)27(38-24)30-25(32)18-10-9-11-19(16-18)31-39(34,35)20-12-5-4-6-13-20/h4-16,31H,3H2,1-2H3,(H,30,32)
InChIKeyLQDNZLOOTROUMC-UHFFFAOYSA-N
XLogP6.56
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 121046273
ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 121041825
ethyl 4-(1,3-benzothiazol-2-yl)-5-[(4-methoxycarbonylbenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 16874609
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043198
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 121046252
N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043232
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043204
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 16874661
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride
CID 121043260
2-(benzenesulfonamido)-N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]benzamide
CID 16874544
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121041990
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16874633

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate (CID 121046264) is ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c(-c2nc3ccccc3s2)c1C.
What is the InChIKey of ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate?
The InChIKey is LQDNZLOOTROUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5S3/c1-3-36-28(33)24-17(2)23(26-29-21-14-7-8-15-22(21)37-26)27(38-24)30-25(32)18-10-9-11-19(16-18)31-39(34,35)20-12-5-4-6-13-20/h4-16,31H,3H2,1-2H3,(H,30,32).
What are the key properties of ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate?
ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate has a molecular weight of 577.71 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 121046264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).