methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate

C23H24N2O5S2 — CID 5065245

IUPACmethyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C23H24N2O5S2/c1-15-11-13-25(14-12-15)32(28,29)17-9-7-16(8-10-17)22(26)24-20-18-5-3-4-6-19(18)31-21(20)23(27)30-2/h3-10,15H,11-14H2,1-2H3,(H,24,26)
InChIKeyFZYHTWKYBHLYJD-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.36
Rot. Bonds5

About methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate

methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 5065245) has the molecular formula C23H24N2O5S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID5065245
Molecular FormulaC23H24N2O5S2
Molecular Weight472.59 g/mol
Exact Mass472.11
IUPAC Namemethyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C23H24N2O5S2/c1-15-11-13-25(14-12-15)32(28,29)17-9-7-16(8-10-17)22(26)24-20-18-5-3-4-6-19(18)31-21(20)23(27)30-2/h3-10,15H,11-14H2,1-2H3,(H,24,26)
InChIKeyFZYHTWKYBHLYJD-UHFFFAOYSA-N
XLogP4.36
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

Methyl 3-(2-(phenylthio)acetamido)benzo[b]thiophene-2-carboxylate
CID 7545901
Methyl 2-{4-[cyclohexyl(methyl)sulfamoyl]benzamido}-6-methyl-4H,5H,6H,7H-thieno[2,3-C]pyridine-3-carboxylate
CID 3623737
Methyl 6-ethyl-2-{4-[(3-methylpiperidin-1-YL)sulfonyl]benzamido}-4H,5H,6H,7H-thieno[2,3-C]pyridine-3-carboxylate
CID 3707043
ethyl 3-(4-(N,N-bis(2-methoxyethyl)sulfamoyl)benzamido)-5-phenylthiophene-2-carboxylate
CID 4048244
Methyl 3-(4-((3,5-dimethylpiperidin-1-yl)sulfonyl)benzamido)benzo[b]thiophene-2-carboxylate
CID 4419430
Ethyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4623229
Ethyl 2-(4-(morpholinosulfonyl)benzamido)-4-phenylthiophene-3-carboxylate
CID 4662247
Ethyl 3-amino-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-benzothiophene-2-carboxylate
CID 4677057
Methyl 3-(4-((3-methylpiperidin-1-yl)sulfonyl)benzamido)benzo[b]thiophene-2-carboxylate
CID 5164450
Methyl 3-((4-(4-acetylphenyl)piperazin-1-yl)sulfonyl)benzo[b]thiophene-2-carboxylate
CID 16026424
Methyl 4-[3-fluoropropyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoate
CID 57920441
Methyl 4-[(3-acetyl-1-benzothiophen-2-yl)-butylsulfamoyl]benzoate
CID 57920591

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate (CID 5065245) is methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is FZYHTWKYBHLYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S2/c1-15-11-13-25(14-12-15)32(28,29)17-9-7-16(8-10-17)22(26)24-20-18-5-3-4-6-19(18)31-21(20)23(27)30-2/h3-10,15H,11-14H2,1-2H3,(H,24,26).
What are the key properties of methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate?
methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 5065245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).