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

C28H31N3O5S3 — CID 121046252

IUPACethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc(C(=O)OCC)c(C)c2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C28H31N3O5S3/c1-5-8-17-31(6-2)39(34,35)20-15-13-19(14-16-20)25(32)30-27-23(18(4)24(38-27)28(33)36-7-3)26-29-21-11-9-10-12-22(21)37-26/h9-16H,5-8,17H2,1-4H3,(H,30,32)
InChIKeyDEZCKTGDKIDNPH-UHFFFAOYSA-N
MW585.77 g/mol
LogP6.57
Rot. Bonds11

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

ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 121046252) has the molecular formula C28H31N3O5S3 and a molecular weight of 585.77 g/mol. Its IUPAC name is ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID121046252
Molecular FormulaC28H31N3O5S3
Molecular Weight585.77 g/mol
Exact Mass585.14
IUPAC Nameethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc(C(=O)OCC)c(C)c2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C28H31N3O5S3/c1-5-8-17-31(6-2)39(34,35)20-15-13-19(14-16-20)25(32)30-27-23(18(4)24(38-27)28(33)36-7-3)26-29-21-11-9-10-12-22(21)37-26/h9-16H,5-8,17H2,1-4H3,(H,30,32)
InChIKeyDEZCKTGDKIDNPH-UHFFFAOYSA-N
XLogP6.57
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.77
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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-dimethylthiophen-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide
CID 16874523
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 121046273
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-4-[bis(prop-2-enyl)sulfamoyl]benzamide
CID 16874500
ethyl 5-[[3-(benzenesulfonamido)benzoyl]amino]-4-(1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxylate
CID 121046264
ethyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3263875
methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-(dibutylsulfamoyl)benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43993852
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)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(dipropylsulfamoyl)benzamide
CID 2329873
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl]-4-(diethylsulfamoyl)benzamide
CID 3492766
ethyl 3-(1,3-benzothiazol-2-yl)-2-[(4-methylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 43981161
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 4-(1,3-benzothiazol-2-yl)-5-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate (CID 121046252) is ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc(C(=O)OCC)c(C)c2-c2nc3ccccc3s2)cc1.
What is the InChIKey of ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is DEZCKTGDKIDNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S3/c1-5-8-17-31(6-2)39(34,35)20-15-13-19(14-16-20)25(32)30-27-23(18(4)24(38-27)28(33)36-7-3)26-29-21-11-9-10-12-22(21)37-26/h9-16H,5-8,17H2,1-4H3,(H,30,32).
What are the key properties of ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 585.77 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-benzothiazol-2-yl)-5-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 121046252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).