ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate

C40H40N8O8S2 — CID 158233316

IUPACethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccncc2[nH]c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccncc2[nH]c1=O
InChIInChI=1S/2C20H20N4O4S/c2*1-2-28-20(27)16-17(13-5-6-21-12-14(13)22-18(16)25)23-7-9-24(10-8-23)19(26)15-4-3-11-29-15/h2*3-6,11-12H,2,7-10H2,1H3,(H,22,25)
InChIKeyGEQMLWDNTKMZOM-UHFFFAOYSA-N
MW824.94 g/mol
LogP4.25
Rot. Bonds8

About ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate

ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate (PubChem CID 158233316) 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-1,7-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate
PubChem CID158233316
Molecular FormulaC40H40N8O8S2
Molecular Weight824.94 g/mol
Exact Mass824.24
IUPAC Nameethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccncc2[nH]c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccncc2[nH]c1=O
InChIInChI=1S/2C20H20N4O4S/c2*1-2-28-20(27)16-17(13-5-6-21-12-14(13)22-18(16)25)23-7-9-24(10-8-23)19(26)15-4-3-11-29-15/h2*3-6,11-12H,2,7-10H2,1H3,(H,22,25)
InChIKeyGEQMLWDNTKMZOM-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-1,7-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate (CID 158233316) is ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccncc2[nH]c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccncc2[nH]c1=O.
What is the InChIKey of ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate?
The InChIKey is GEQMLWDNTKMZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H20N4O4S/c2*1-2-28-20(27)16-17(13-5-6-21-12-14(13)22-18(16)25)23-7-9-24(10-8-23)19(26)15-4-3-11-29-15/h2*3-6,11-12H,2,7-10H2,1H3,(H,22,25).
What are the key properties of ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-naphthyridine-3-carboxylate?
ethyl 2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,7-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-1,7-naphthyridine-3-carboxylate is sourced from PubChem (CID 158233316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).