methyl 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxylate

C28H28N2O5S2 — CID 53317904

IUPACmethyl 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2c(C)cc(C)cc2c1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H28N2O5S2/c1-17-5-11-22(12-6-17)37(33,34)30-28(32)29-14-13-20-7-9-21(10-8-20)24-23-16-18(2)15-19(3)25(23)36-26(24)27(31)35-4/h5-12,15-16H,13-14H2,1-4H3,(H2,29,30,32)
InChIKeySBSCNZXSTNYRFW-UHFFFAOYSA-N
MW536.68 g/mol
LogP5.51
Rot. Bonds7

About methyl 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxylate

methyl 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxylate (PubChem CID 53317904) has the molecular formula C28H28N2O5S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is methyl 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxylate
PubChem CID53317904
Molecular FormulaC28H28N2O5S2
Molecular Weight536.68 g/mol
Exact Mass536.14
IUPAC Namemethyl 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2c(C)cc(C)cc2c1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H28N2O5S2/c1-17-5-11-22(12-6-17)37(33,34)30-28(32)29-14-13-20-7-9-21(10-8-20)24-23-16-18(2)15-19(3)25(23)36-26(24)27(31)35-4/h5-12,15-16H,13-14H2,1-4H3,(H2,29,30,32)
InChIKeySBSCNZXSTNYRFW-UHFFFAOYSA-N
XLogP5.51
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

N,N,5,7-tetramethyl-3-(4-(2-(3-tosylureido)ethyl)phenyl)benzo[b]thiophene-2-carboxamide
CID 50898361
N,5,7-trimethyl-3-(4-(2-(3-tosylureido)ethyl)phenyl)benzo[b]thiophene-2-carboxamide
CID 53319234
5,7-Dimethyl-3-(4-(2-(3-tosylureido)ethyl)phenyl)benzo[b]thiophene-2-carboxamide
CID 53323178
4-fluoro-3-(methoxymethyl)-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 26644526
Methyl 3-[[(2,4-dimethylphenyl)sulfonylamino]methyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 60271716
Methyl 4-(2-(((2-hydroxyethyl)amino)sulfonyl)-3-methyl-1-benzothien-5-yl)benzoate
CID 22730062
Methyl 4-[2-(diethylsulfamoyl)-3-methyl-1-benzothiophen-5-yl]benzoate
CID 22730780
Methyl 4-[2-[cyclohexyl-(2-oxopyrrolidin-3-yl)methyl]-1-benzothiophen-5-yl]benzoate
CID 68769399
Methyl 4-[[[3-[(1-benzothiophen-2-ylsulfonylmethylamino)methyl]benzoyl]amino]methyl]benzoate
CID 68825104
Methyl 4-[[[3-[[1-benzothiophen-2-ylsulfonyl(methyl)amino]methyl]benzoyl]amino]methyl]benzoate
CID 68825107
Methyl 3-[(4-methylbenzyl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 18591644
Methyl 3-{[(benzylcarbamoyl)methyl](methyl)sulfamoyl}-1-benzothiophene-2-carboxylate
CID 20944654

Frequently Asked Questions

What is the IUPAC name of methyl 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxylate (CID 53317904) is methyl 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2c(C)cc(C)cc2c1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxylate?
The InChIKey is SBSCNZXSTNYRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5S2/c1-17-5-11-22(12-6-17)37(33,34)30-28(32)29-14-13-20-7-9-21(10-8-20)24-23-16-18(2)15-19(3)25(23)36-26(24)27(31)35-4/h5-12,15-16H,13-14H2,1-4H3,(H2,29,30,32).
What are the key properties of methyl 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxylate?
methyl 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxylate has a molecular weight of 536.68 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7-dimethyl-3-[4-[2-[(4-methylphenyl)sulfonylcarbamoylamino]ethyl]phenyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 53317904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).