ethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C24H31N3O5S2 — CID 16863633

IUPACethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)sc2c1CCN(C)C2
InChIInChI=1S/C24H31N3O5S2/c1-4-32-24(29)21-19-11-13-26(3)15-20(19)33-23(21)25-22(28)17-6-5-12-27(14-17)34(30,31)18-9-7-16(2)8-10-18/h7-10,17H,4-6,11-15H2,1-3H3,(H,25,28)
InChIKeyLTYVSICUHXGFBD-UHFFFAOYSA-N
MW505.66 g/mol
LogP3.26
Rot. Bonds6

About ethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 16863633) has the molecular formula C24H31N3O5S2 and a molecular weight of 505.66 g/mol. Its IUPAC name is ethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID16863633
Molecular FormulaC24H31N3O5S2
Molecular Weight505.66 g/mol
Exact Mass505.17
IUPAC Nameethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)sc2c1CCN(C)C2
InChIInChI=1S/C24H31N3O5S2/c1-4-32-24(29)21-19-11-13-26(3)15-20(19)33-23(21)25-22(28)17-6-5-12-27(14-17)34(30,31)18-9-7-16(2)8-10-18/h7-10,17H,4-6,11-15H2,1-3H3,(H,25,28)
InChIKeyLTYVSICUHXGFBD-UHFFFAOYSA-N
XLogP3.26
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 23764831
propyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3294359
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
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 3-carbamoyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 16861697
ethyl 6-methyl-2-[[4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 40855253
ethyl 6-methyl-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 41151553
methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 23969349
ethyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16861586
ethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]thiophene-3-carboxylate
CID 16862934
methyl 2-[[4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 23875547

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 16863633) is ethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)sc2c1CCN(C)C2.
What is the InChIKey of ethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is LTYVSICUHXGFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S2/c1-4-32-24(29)21-19-11-13-26(3)15-20(19)33-23(21)25-22(28)17-6-5-12-27(14-17)34(30,31)18-9-7-16(2)8-10-18/h7-10,17H,4-6,11-15H2,1-3H3,(H,25,28).
What are the key properties of ethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
ethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 505.66 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-[[1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 16863633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).