propyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H32N2O5S2 — CID 3294359

IUPACpropyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)sc2c1CCCC2
InChIInChI=1S/C25H32N2O5S2/c1-3-15-32-25(29)22-20-8-4-5-9-21(20)33-24(22)26-23(28)18-7-6-14-27(16-18)34(30,31)19-12-10-17(2)11-13-19/h10-13,18H,3-9,14-16H2,1-2H3,(H,26,28)
InChIKeyYETIGXAZUFMIBD-UHFFFAOYSA-N
MW504.67 g/mol
LogP4.54
Rot. Bonds7

About propyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3294359) has the molecular formula C25H32N2O5S2 and a molecular weight of 504.67 g/mol. Its IUPAC name is propyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3294359
Molecular FormulaC25H32N2O5S2
Molecular Weight504.67 g/mol
Exact Mass504.18
IUPAC Namepropyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)sc2c1CCCC2
InChIInChI=1S/C25H32N2O5S2/c1-3-15-32-25(29)22-20-8-4-5-9-21(20)33-24(22)26-23(28)18-7-6-14-27(16-18)34(30,31)19-12-10-17(2)11-13-19/h10-13,18H,3-9,14-16H2,1-2H3,(H,26,28)
InChIKeyYETIGXAZUFMIBD-UHFFFAOYSA-N
XLogP4.54
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829167
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16862884
ethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 16863633
methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16861647
methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16861652
ethyl 2-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 94012126
methyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 132664603
ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 132653020
6-O-ethyl 3-O-methyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16861698
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2419690
ethyl 3-methyl-5-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]thiophene-2-carboxylate
CID 16862892
ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16861586

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3294359) is propyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)sc2c1CCCC2.
What is the InChIKey of propyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YETIGXAZUFMIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S2/c1-3-15-32-25(29)22-20-8-4-5-9-21(20)33-24(22)26-23(28)18-7-6-14-27(16-18)34(30,31)19-12-10-17(2)11-13-19/h10-13,18H,3-9,14-16H2,1-2H3,(H,26,28).
What are the key properties of propyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 504.67 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3294359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).