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Ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,5-naphthyridine-3-carboxylate

C40H40N8O8S2 — CID 159592395

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ncccc2[nH]c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ncccc2[nH]c1=O
InChIInChI=1S/2C20H20N4O4S/c2*1-2-28-20(27)15-17(16-13(22-18(15)25)5-3-7-21-16)23-8-10-24(11-9-23)19(26)14-6-4-12-29-14/h2*3-7,12H,2,8-11H2,1H3,(H,22,25)
InChIKeyMKKFZSDVDSOABU-UHFFFAOYSA-N
MW824.94 g/mol
LogP4.25
Rot. Bonds8

About Ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,5-naphthyridine-3-carboxylate

Ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,5-naphthyridine-3-carboxylate (PubChem CID 159592395) has the molecular formula C40H40N8O8S2 and a molecular weight of 824.94 g/mol. Its IUPAC name is ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound NameEthyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,5-naphthyridine-3-carboxylate
PubChem CID159592395
Molecular FormulaC40H40N8O8S2
Molecular Weight824.94 g/mol
Exact Mass824.24
IUPAC Nameethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ncccc2[nH]c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ncccc2[nH]c1=O
InChIInChI=1S/2C20H20N4O4S/c2*1-2-28-20(27)15-17(16-13(22-18(15)25)5-3-7-21-16)23-8-10-24(11-9-23)19(26)14-6-4-12-29-14/h2*3-7,12H,2,8-11H2,1H3,(H,22,25)
InChIKeyMKKFZSDVDSOABU-UHFFFAOYSA-N
XLogP4.25
TPSA191.20 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.94
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of Ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,5-naphthyridine-3-carboxylate?
The IUPAC name of Ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,5-naphthyridine-3-carboxylate (CID 159592395) is ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for Ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for Ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ncccc2[nH]c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ncccc2[nH]c1=O.
What is the InChIKey of Ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,5-naphthyridine-3-carboxylate?
The InChIKey is MKKFZSDVDSOABU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H20N4O4S/c2*1-2-28-20(27)15-17(16-13(22-18(15)25)5-3-7-21-16)23-8-10-24(11-9-23)19(26)14-6-4-12-29-14/h2*3-7,12H,2,8-11H2,1H3,(H,22,25).
What are the key properties of Ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,5-naphthyridine-3-carboxylate?
Ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,5-naphthyridine-3-carboxylate has a molecular weight of 824.94 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 159592395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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