ethyl 5-oxo-4-(pyridin-3-ylmethyl)-7-[4-(thiophene-2-carbonyl)piperazin-1-yl]thieno[3,2-b]pyridine-6-carboxylate

C25H24N4O4S2 — CID 59702109

IUPACethyl 5-oxo-4-(pyridin-3-ylmethyl)-7-[4-(thiophene-2-carbonyl)piperazin-1-yl]thieno[3,2-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2sccc2n(Cc2cccnc2)c1=O
InChIInChI=1S/C25H24N4O4S2/c1-2-33-25(32)20-21(27-9-11-28(12-10-27)23(30)19-6-4-13-34-19)22-18(7-14-35-22)29(24(20)31)16-17-5-3-8-26-15-17/h3-8,13-15H,2,9-12,16H2,1H3
InChIKeyRMTKPWKFKZPDJL-UHFFFAOYSA-N
MW508.63 g/mol
LogP3.71
Rot. Bonds6

About ethyl 5-oxo-4-(pyridin-3-ylmethyl)-7-[4-(thiophene-2-carbonyl)piperazin-1-yl]thieno[3,2-b]pyridine-6-carboxylate

ethyl 5-oxo-4-(pyridin-3-ylmethyl)-7-[4-(thiophene-2-carbonyl)piperazin-1-yl]thieno[3,2-b]pyridine-6-carboxylate (PubChem CID 59702109) has the molecular formula C25H24N4O4S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is ethyl 5-oxo-4-(pyridin-3-ylmethyl)-7-[4-(thiophene-2-carbonyl)piperazin-1-yl]thieno[3,2-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-4-(pyridin-3-ylmethyl)-7-[4-(thiophene-2-carbonyl)piperazin-1-yl]thieno[3,2-b]pyridine-6-carboxylate
PubChem CID59702109
Molecular FormulaC25H24N4O4S2
Molecular Weight508.63 g/mol
Exact Mass508.12
IUPAC Nameethyl 5-oxo-4-(pyridin-3-ylmethyl)-7-[4-(thiophene-2-carbonyl)piperazin-1-yl]thieno[3,2-b]pyridine-6-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2sccc2n(Cc2cccnc2)c1=O
InChIInChI=1S/C25H24N4O4S2/c1-2-33-25(32)20-21(27-9-11-28(12-10-27)23(30)19-6-4-13-34-19)22-18(7-14-35-22)29(24(20)31)16-17-5-3-8-26-15-17/h3-8,13-15H,2,9-12,16H2,1H3
InChIKeyRMTKPWKFKZPDJL-UHFFFAOYSA-N
XLogP3.71
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-4-(pyridin-3-ylmethyl)-7-[4-(thiophene-2-carbonyl)piperazin-1-yl]thieno[3,2-b]pyridine-6-carboxylate?
The IUPAC name of ethyl 5-oxo-4-(pyridin-3-ylmethyl)-7-[4-(thiophene-2-carbonyl)piperazin-1-yl]thieno[3,2-b]pyridine-6-carboxylate (CID 59702109) is ethyl 5-oxo-4-(pyridin-3-ylmethyl)-7-[4-(thiophene-2-carbonyl)piperazin-1-yl]thieno[3,2-b]pyridine-6-carboxylate.
What is the SMILES notation for ethyl 5-oxo-4-(pyridin-3-ylmethyl)-7-[4-(thiophene-2-carbonyl)piperazin-1-yl]thieno[3,2-b]pyridine-6-carboxylate?
The canonical SMILES for ethyl 5-oxo-4-(pyridin-3-ylmethyl)-7-[4-(thiophene-2-carbonyl)piperazin-1-yl]thieno[3,2-b]pyridine-6-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2sccc2n(Cc2cccnc2)c1=O.
What is the InChIKey of ethyl 5-oxo-4-(pyridin-3-ylmethyl)-7-[4-(thiophene-2-carbonyl)piperazin-1-yl]thieno[3,2-b]pyridine-6-carboxylate?
The InChIKey is RMTKPWKFKZPDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S2/c1-2-33-25(32)20-21(27-9-11-28(12-10-27)23(30)19-6-4-13-34-19)22-18(7-14-35-22)29(24(20)31)16-17-5-3-8-26-15-17/h3-8,13-15H,2,9-12,16H2,1H3.
What are the key properties of ethyl 5-oxo-4-(pyridin-3-ylmethyl)-7-[4-(thiophene-2-carbonyl)piperazin-1-yl]thieno[3,2-b]pyridine-6-carboxylate?
ethyl 5-oxo-4-(pyridin-3-ylmethyl)-7-[4-(thiophene-2-carbonyl)piperazin-1-yl]thieno[3,2-b]pyridine-6-carboxylate has a molecular weight of 508.63 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-4-(pyridin-3-ylmethyl)-7-[4-(thiophene-2-carbonyl)piperazin-1-yl]thieno[3,2-b]pyridine-6-carboxylate is sourced from PubChem (CID 59702109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).