ethyl 7-chloro-1-[3-(6-methoxy-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

C20H16ClN5O4S — CID 142435016

About ethyl 7-chloro-1-[3-(6-methoxy-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 7-chloro-1-[3-(6-methoxy-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 142435016) has the molecular formula C20H16ClN5O4S and a molecular weight of 457.90 g/mol. Its IUPAC name is ethyl 7-chloro-1-[3-(6-methoxy-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-chloro-1-[3-(6-methoxy-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
• PubChem CID: 142435016
• Molecular Formula: C20H16ClN5O4S
• Molecular Weight: 457.90 g/mol
• Exact Mass: 457.06
• IUPAC Name: ethyl 7-chloro-1-[3-(6-methoxy-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1cn(-c2nc(-c3ccc(OC)nc3)ns2)c2nc(Cl)cc(C)c2c1=O
• InChI: InChI=1S/C20H16ClN5O4S/c1-4-30-19(28)12-9-26(18-15(16(12)27)10(2)7-13(21)23-18)20-24-17(25-31-20)11-5-6-14(29-3)22-8-11/h5-9H,4H2,1-3H3
• InChIKey: UDQJMLPTSHQMJQ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 109.09 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.90
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-1-[3-(6-methoxy-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 7-chloro-1-[3-(6-methoxy-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (CID 142435016) is ethyl 7-chloro-1-[3-(6-methoxy-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

What is the SMILES notation for ethyl 7-chloro-1-[3-(6-methoxy-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 7-chloro-1-[3-(6-methoxy-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(-c2nc(-c3ccc(OC)nc3)ns2)c2nc(Cl)cc(C)c2c1=O.

What is the InChIKey of ethyl 7-chloro-1-[3-(6-methoxy-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

The InChIKey is UDQJMLPTSHQMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O4S/c1-4-30-19(28)12-9-26(18-15(16(12)27)10(2)7-13(21)23-18)20-24-17(25-31-20)11-5-6-14(29-3)22-8-11/h5-9H,4H2,1-3H3.

What are the key properties of ethyl 7-chloro-1-[3-(6-methoxy-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

ethyl 7-chloro-1-[3-(6-methoxy-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 457.90 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-chloro-1-[3-(6-methoxy-3-pyridinyl)-1,2,4-thiadiazol-5-yl]-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 142435016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).