6-O-ethyl 3-O-methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

C30H35N5O5S — CID 71495728

IUPAC6-O-ethyl 3-O-methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3cccnc3NC3CCN(Cc4ccccc4)CC3)c2C(=O)OC)C1
InChIInChI=1S/C30H35N5O5S/c1-3-40-30(38)35-17-13-22-24(19-35)41-28(25(22)29(37)39-2)33-27(36)23-10-7-14-31-26(23)32-21-11-15-34(16-12-21)18-20-8-5-4-6-9-20/h4-10,14,21H,3,11-13,15-19H2,1-2H3,(H,31,32)(H,33,36)
InChIKeyZZZHDLKJWRFJLM-UHFFFAOYSA-N
MW577.71 g/mol
LogP4.77
Rot. Bonds8

About 6-O-ethyl 3-O-methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate

6-O-ethyl 3-O-methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (PubChem CID 71495728) has the molecular formula C30H35N5O5S and a molecular weight of 577.71 g/mol. Its IUPAC name is 6-O-ethyl 3-O-methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-ethyl 3-O-methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
PubChem CID71495728
Molecular FormulaC30H35N5O5S
Molecular Weight577.71 g/mol
Exact Mass577.24
IUPAC Name6-O-ethyl 3-O-methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
SMILESCCOC(=O)N1CCc2c(sc(NC(=O)c3cccnc3NC3CCN(Cc4ccccc4)CC3)c2C(=O)OC)C1
InChIInChI=1S/C30H35N5O5S/c1-3-40-30(38)35-17-13-22-24(19-35)41-28(25(22)29(37)39-2)33-27(36)23-10-7-14-31-26(23)32-21-11-15-34(16-12-21)18-20-8-5-4-6-9-20/h4-10,14,21H,3,11-13,15-19H2,1-2H3,(H,31,32)(H,33,36)
InChIKeyZZZHDLKJWRFJLM-UHFFFAOYSA-N
XLogP4.77
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.71
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-O-ethyl 3-O-methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate with MolForge

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Related Compounds

2-[[1-oxo-2-(2-pyrimidinylthio)ethyl]amino]-6-(phenylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester
CID 2007903
diethyl 2-[(2-pyridin-2-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 57403110
Methyl 4-[[2-amino-5-[5-(morpholinomethyl)-2-thienyl]pyridine-3-carbonyl]amino]pyridine-3-carboxylate
CID 71060833
ethyl 6-acetyl-2-(pyridine-3-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 44288227
US9556190, Example 44
CID 118175282
methyl 2-[(4-chlorophenyl)carbamoylamino]-6-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4267561
ethyl 6-acetyl-2-(pyridin-3-ylcarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 44299164
diethyl 2-[(2-pyridin-3-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 57390803
cyclopentyl 6-(benzylcarbamoyl)-2-[(2-pyridin-2-ylacetyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 57390804
2-[2-(4-Pyridin-2-yl-piperazin-1-yl)-acetylamino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 651030
Methyl 2-[4-(cyclohexylamino)piperidin-1-yl]-5-thiophen-3-ylpyridine-3-carboxylate
CID 118263619
methyl 6-[3-[2-[2-(4-fluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
CID 53246949

Frequently Asked Questions

What is the IUPAC name of 6-O-ethyl 3-O-methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The IUPAC name of 6-O-ethyl 3-O-methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate (CID 71495728) is 6-O-ethyl 3-O-methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate.
What is the SMILES notation for 6-O-ethyl 3-O-methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The canonical SMILES for 6-O-ethyl 3-O-methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3cccnc3NC3CCN(Cc4ccccc4)CC3)c2C(=O)OC)C1.
What is the InChIKey of 6-O-ethyl 3-O-methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
The InChIKey is ZZZHDLKJWRFJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5S/c1-3-40-30(38)35-17-13-22-24(19-35)41-28(25(22)29(37)39-2)33-27(36)23-10-7-14-31-26(23)32-21-11-15-34(16-12-21)18-20-8-5-4-6-9-20/h4-10,14,21H,3,11-13,15-19H2,1-2H3,(H,31,32)(H,33,36).
What are the key properties of 6-O-ethyl 3-O-methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate?
6-O-ethyl 3-O-methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate has a molecular weight of 577.71 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethyl 3-O-methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate is sourced from PubChem (CID 71495728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).