methyl 5-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate

C24H26N2O6S2 — CID 28549828

IUPACmethyl 5-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)C3CCN(S(=O)(=O)c4cc(C)ccc4OC)CC3)ccc2s1
InChIInChI=1S/C24H26N2O6S2/c1-15-4-6-19(31-2)22(12-15)34(29,30)26-10-8-16(9-11-26)23(27)25-18-5-7-20-17(13-18)14-21(33-20)24(28)32-3/h4-7,12-14,16H,8-11H2,1-3H3,(H,25,27)
InChIKeyCSAOYWNIAATPQY-UHFFFAOYSA-N
MW502.61 g/mol
LogP4.04
Rot. Bonds6

About methyl 5-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate

methyl 5-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 28549828) has the molecular formula C24H26N2O6S2 and a molecular weight of 502.61 g/mol. Its IUPAC name is methyl 5-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID28549828
Molecular FormulaC24H26N2O6S2
Molecular Weight502.61 g/mol
Exact Mass502.12
IUPAC Namemethyl 5-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)C3CCN(S(=O)(=O)c4cc(C)ccc4OC)CC3)ccc2s1
InChIInChI=1S/C24H26N2O6S2/c1-15-4-6-19(31-2)22(12-15)34(29,30)26-10-8-16(9-11-26)23(27)25-18-5-7-20-17(13-18)14-21(33-20)24(28)32-3/h4-7,12-14,16H,8-11H2,1-3H3,(H,25,27)
InChIKeyCSAOYWNIAATPQY-UHFFFAOYSA-N
XLogP4.04
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[[1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 28549755
N-(4-acetamidophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 126382202
methyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 28550818
N-(1,3-benzodioxol-5-yl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1264990
methyl 5-[[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 28550284
1-(2-methoxy-5-methylphenyl)sulfonyl-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 1242733
ethyl 1-[4-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]phenyl]cyclopropane-1-carboxylate
CID 100800227
(3R)-N-(3,4-dimethoxyphenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 126398481
(3S)-N-(4-acetamidophenyl)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302817
methyl 5-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 43872820
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 38010763
N-(3,4-dimethylphenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26915423

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate (CID 28549828) is methyl 5-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)C3CCN(S(=O)(=O)c4cc(C)ccc4OC)CC3)ccc2s1.
What is the InChIKey of methyl 5-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is CSAOYWNIAATPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S2/c1-15-4-6-19(31-2)22(12-15)34(29,30)26-10-8-16(9-11-26)23(27)25-18-5-7-20-17(13-18)14-21(33-20)24(28)32-3/h4-7,12-14,16H,8-11H2,1-3H3,(H,25,27).
What are the key properties of methyl 5-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate?
methyl 5-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 502.61 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 28549828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).