ethyl 7-chloro-6-fluoro-2-methylsulfanyl-4-oxo-1-pyridin-4-yl-1,8-naphthyridine-3-carboxylate

C17H13ClFN3O3S — CID 21294388

IUPACethyl 7-chloro-6-fluoro-2-methylsulfanyl-4-oxo-1-pyridin-4-yl-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(SC)n(-c2ccncc2)c2nc(Cl)c(F)cc2c1=O
InChIInChI=1S/C17H13ClFN3O3S/c1-3-25-17(24)12-13(23)10-8-11(19)14(18)21-15(10)22(16(12)26-2)9-4-6-20-7-5-9/h4-8H,3H2,1-2H3
InChIKeyTWUWJWNQVPEEPY-UHFFFAOYSA-N
MW393.83 g/mol
LogP3.47
Rot. Bonds4

About ethyl 7-chloro-6-fluoro-2-methylsulfanyl-4-oxo-1-pyridin-4-yl-1,8-naphthyridine-3-carboxylate

ethyl 7-chloro-6-fluoro-2-methylsulfanyl-4-oxo-1-pyridin-4-yl-1,8-naphthyridine-3-carboxylate (PubChem CID 21294388) has the molecular formula C17H13ClFN3O3S and a molecular weight of 393.83 g/mol. Its IUPAC name is ethyl 7-chloro-6-fluoro-2-methylsulfanyl-4-oxo-1-pyridin-4-yl-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-6-fluoro-2-methylsulfanyl-4-oxo-1-pyridin-4-yl-1,8-naphthyridine-3-carboxylate
PubChem CID21294388
Molecular FormulaC17H13ClFN3O3S
Molecular Weight393.83 g/mol
Exact Mass393.04
IUPAC Nameethyl 7-chloro-6-fluoro-2-methylsulfanyl-4-oxo-1-pyridin-4-yl-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(SC)n(-c2ccncc2)c2nc(Cl)c(F)cc2c1=O
InChIInChI=1S/C17H13ClFN3O3S/c1-3-25-17(24)12-13(23)10-8-11(19)14(18)21-15(10)22(16(12)26-2)9-4-6-20-7-5-9/h4-8H,3H2,1-2H3
InChIKeyTWUWJWNQVPEEPY-UHFFFAOYSA-N
XLogP3.47
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-6-fluoro-2-methylsulfanyl-4-oxo-1-pyridin-4-yl-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7-chloro-6-fluoro-2-methylsulfanyl-4-oxo-1-pyridin-4-yl-1,8-naphthyridine-3-carboxylate (CID 21294388) is ethyl 7-chloro-6-fluoro-2-methylsulfanyl-4-oxo-1-pyridin-4-yl-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-6-fluoro-2-methylsulfanyl-4-oxo-1-pyridin-4-yl-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-6-fluoro-2-methylsulfanyl-4-oxo-1-pyridin-4-yl-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1c(SC)n(-c2ccncc2)c2nc(Cl)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-chloro-6-fluoro-2-methylsulfanyl-4-oxo-1-pyridin-4-yl-1,8-naphthyridine-3-carboxylate?
The InChIKey is TWUWJWNQVPEEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O3S/c1-3-25-17(24)12-13(23)10-8-11(19)14(18)21-15(10)22(16(12)26-2)9-4-6-20-7-5-9/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 7-chloro-6-fluoro-2-methylsulfanyl-4-oxo-1-pyridin-4-yl-1,8-naphthyridine-3-carboxylate?
ethyl 7-chloro-6-fluoro-2-methylsulfanyl-4-oxo-1-pyridin-4-yl-1,8-naphthyridine-3-carboxylate has a molecular weight of 393.83 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-6-fluoro-2-methylsulfanyl-4-oxo-1-pyridin-4-yl-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 21294388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).