ethyl 6-oxo-3-phenyl-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate

C30H30N2O5S — CID 21084039

IUPACethyl 6-oxo-3-phenyl-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(ccc(=O)n2CC2CCN(C(=O)OCc3ccccc3)CC2)c1-c1ccccc1
InChIInChI=1S/C30H30N2O5S/c1-2-36-29(34)27-26(23-11-7-4-8-12-23)24-13-14-25(33)32(28(24)38-27)19-21-15-17-31(18-16-21)30(35)37-20-22-9-5-3-6-10-22/h3-14,21H,2,15-20H2,1H3
InChIKeyIMEUYQZOXBLQMJ-UHFFFAOYSA-N
MW530.65 g/mol
LogP5.96
Rot. Bonds7

About ethyl 6-oxo-3-phenyl-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate

ethyl 6-oxo-3-phenyl-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 21084039) has the molecular formula C30H30N2O5S and a molecular weight of 530.65 g/mol. Its IUPAC name is ethyl 6-oxo-3-phenyl-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-3-phenyl-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID21084039
Molecular FormulaC30H30N2O5S
Molecular Weight530.65 g/mol
Exact Mass530.19
IUPAC Nameethyl 6-oxo-3-phenyl-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(ccc(=O)n2CC2CCN(C(=O)OCc3ccccc3)CC2)c1-c1ccccc1
InChIInChI=1S/C30H30N2O5S/c1-2-36-29(34)27-26(23-11-7-4-8-12-23)24-13-14-25(33)32(28(24)38-27)19-21-15-17-31(18-16-21)30(35)37-20-22-9-5-3-6-10-22/h3-14,21H,2,15-20H2,1H3
InChIKeyIMEUYQZOXBLQMJ-UHFFFAOYSA-N
XLogP5.96
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-oxo-3-phenyl-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate with MolForge

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Related Compounds

benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
benzyl 4-[(2-acetylbenzimidazol-1-yl)methyl]piperidine-1-carboxylate
CID 71628871
3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate
CID 57155187
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761023
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-(4-ethoxycarbonyl-2,3-dihydrothiophen-2-yl)piperidine-1-carboxylate
CID 70998065
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
CID 167720546
(3S,5S)-3,5-dimethyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
CID 170434369
benzyl 4-[(2-aminophenyl)methyl]piperidine-1-carboxylate
CID 66689754

Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-3-phenyl-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-oxo-3-phenyl-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate (CID 21084039) is ethyl 6-oxo-3-phenyl-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-oxo-3-phenyl-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-oxo-3-phenyl-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2c(ccc(=O)n2CC2CCN(C(=O)OCc3ccccc3)CC2)c1-c1ccccc1.
What is the InChIKey of ethyl 6-oxo-3-phenyl-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is IMEUYQZOXBLQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5S/c1-2-36-29(34)27-26(23-11-7-4-8-12-23)24-13-14-25(33)32(28(24)38-27)19-21-15-17-31(18-16-21)30(35)37-20-22-9-5-3-6-10-22/h3-14,21H,2,15-20H2,1H3.
What are the key properties of ethyl 6-oxo-3-phenyl-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate?
ethyl 6-oxo-3-phenyl-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 530.65 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-3-phenyl-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 21084039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).