ethyl 6-fluoro-2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate

C28H25FN4O5S — CID 59699619

IUPACethyl 6-fluoro-2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cc(F)cnc2n(CC(=O)c2ccccc2)c1=O
InChIInChI=1S/C28H25FN4O5S/c1-2-38-28(37)23-24(31-10-12-32(13-11-31)26(35)22-9-6-14-39-22)20-15-19(29)16-30-25(20)33(27(23)36)17-21(34)18-7-4-3-5-8-18/h3-9,14-16H,2,10-13,17H2,1H3
InChIKeyPSJAOFHJUROEPO-UHFFFAOYSA-N
MW548.60 g/mol
LogP3.62
Rot. Bonds7

About ethyl 6-fluoro-2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate

ethyl 6-fluoro-2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate (PubChem CID 59699619) has the molecular formula C28H25FN4O5S and a molecular weight of 548.60 g/mol. Its IUPAC name is ethyl 6-fluoro-2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
PubChem CID59699619
Molecular FormulaC28H25FN4O5S
Molecular Weight548.60 g/mol
Exact Mass548.15
IUPAC Nameethyl 6-fluoro-2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cc(F)cnc2n(CC(=O)c2ccccc2)c1=O
InChIInChI=1S/C28H25FN4O5S/c1-2-38-28(37)23-24(31-10-12-32(13-11-31)26(35)22-9-6-14-39-22)20-15-19(29)16-30-25(20)33(27(23)36)17-21(34)18-7-4-3-5-8-18/h3-9,14-16H,2,10-13,17H2,1H3
InChIKeyPSJAOFHJUROEPO-UHFFFAOYSA-N
XLogP3.62
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate (CID 59699619) is ethyl 6-fluoro-2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cc(F)cnc2n(CC(=O)c2ccccc2)c1=O.
What is the InChIKey of ethyl 6-fluoro-2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The InChIKey is PSJAOFHJUROEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O5S/c1-2-38-28(37)23-24(31-10-12-32(13-11-31)26(35)22-9-6-14-39-22)20-15-19(29)16-30-25(20)33(27(23)36)17-21(34)18-7-4-3-5-8-18/h3-9,14-16H,2,10-13,17H2,1H3.
What are the key properties of ethyl 6-fluoro-2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
ethyl 6-fluoro-2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate has a molecular weight of 548.60 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 59699619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).