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

C20H19ClN4O4S — CID 69216352

IUPACethyl 6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cc(Cl)cnc2[nH]c1=O
InChIInChI=1S/C20H19ClN4O4S/c1-2-29-20(28)15-16(13-10-12(21)11-22-17(13)23-18(15)26)24-5-7-25(8-6-24)19(27)14-4-3-9-30-14/h3-4,9-11H,2,5-8H2,1H3,(H,22,23,26)
InChIKeyKEDPVDDBLPQGQT-UHFFFAOYSA-N
MW446.92 g/mol
LogP2.78
Rot. Bonds4

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

ethyl 6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate (PubChem CID 69216352) has the molecular formula C20H19ClN4O4S and a molecular weight of 446.92 g/mol. Its IUPAC name is ethyl 6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate
PubChem CID69216352
Molecular FormulaC20H19ClN4O4S
Molecular Weight446.92 g/mol
Exact Mass446.08
IUPAC Nameethyl 6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cc(Cl)cnc2[nH]c1=O
InChIInChI=1S/C20H19ClN4O4S/c1-2-29-20(28)15-16(13-10-12(21)11-22-17(13)23-18(15)26)24-5-7-25(8-6-24)19(27)14-4-3-9-30-14/h3-4,9-11H,2,5-8H2,1H3,(H,22,23,26)
InChIKeyKEDPVDDBLPQGQT-UHFFFAOYSA-N
XLogP2.78
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate (CID 69216352) is ethyl 6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cc(Cl)cnc2[nH]c1=O.
What is the InChIKey of ethyl 6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate?
The InChIKey is KEDPVDDBLPQGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4S/c1-2-29-20(28)15-16(13-10-12(21)11-22-17(13)23-18(15)26)24-5-7-25(8-6-24)19(27)14-4-3-9-30-14/h3-4,9-11H,2,5-8H2,1H3,(H,22,23,26).
What are the key properties of ethyl 6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate?
ethyl 6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate has a molecular weight of 446.92 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1H-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 69216352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).