3-cyano-6-fluoro-7-methoxy-4-[4-[(sulfinoamino)methyl]phenyl]quinoline

C18H14FN3O3S — CID 155099918

IUPAC3-cyano-6-fluoro-7-methoxy-4-[4-[(sulfinoamino)methyl]phenyl]quinoline
SMILESCOc1cc2ncc(C#N)c(-c3ccc(CNS(=O)O)cc3)c2cc1F
InChIInChI=1S/C18H14FN3O3S/c1-25-17-7-16-14(6-15(17)19)18(13(8-20)10-21-16)12-4-2-11(3-5-12)9-22-26(23)24/h2-7,10,22H,9H2,1H3,(H,23,24)
InChIKeyBJELBQVQQIQMTJ-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.15
Rot. Bonds5

About 3-cyano-6-fluoro-7-methoxy-4-[4-[(sulfinoamino)methyl]phenyl]quinoline

3-cyano-6-fluoro-7-methoxy-4-[4-[(sulfinoamino)methyl]phenyl]quinoline (PubChem CID 155099918) has the molecular formula C18H14FN3O3S and a molecular weight of 371.39 g/mol. Its IUPAC name is 3-cyano-6-fluoro-7-methoxy-4-[4-[(sulfinoamino)methyl]phenyl]quinoline.

Molecular Properties

Compound Name3-cyano-6-fluoro-7-methoxy-4-[4-[(sulfinoamino)methyl]phenyl]quinoline
PubChem CID155099918
Molecular FormulaC18H14FN3O3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC Name3-cyano-6-fluoro-7-methoxy-4-[4-[(sulfinoamino)methyl]phenyl]quinoline
SMILESCOc1cc2ncc(C#N)c(-c3ccc(CNS(=O)O)cc3)c2cc1F
InChIInChI=1S/C18H14FN3O3S/c1-25-17-7-16-14(6-15(17)19)18(13(8-20)10-21-16)12-4-2-11(3-5-12)9-22-26(23)24/h2-7,10,22H,9H2,1H3,(H,23,24)
InChIKeyBJELBQVQQIQMTJ-UHFFFAOYSA-N
XLogP3.15
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-6-fluoro-7-methoxy-4-[4-[(sulfinoamino)methyl]phenyl]quinoline?
The IUPAC name of 3-cyano-6-fluoro-7-methoxy-4-[4-[(sulfinoamino)methyl]phenyl]quinoline (CID 155099918) is 3-cyano-6-fluoro-7-methoxy-4-[4-[(sulfinoamino)methyl]phenyl]quinoline.
What is the SMILES notation for 3-cyano-6-fluoro-7-methoxy-4-[4-[(sulfinoamino)methyl]phenyl]quinoline?
The canonical SMILES for 3-cyano-6-fluoro-7-methoxy-4-[4-[(sulfinoamino)methyl]phenyl]quinoline is COc1cc2ncc(C#N)c(-c3ccc(CNS(=O)O)cc3)c2cc1F.
What is the InChIKey of 3-cyano-6-fluoro-7-methoxy-4-[4-[(sulfinoamino)methyl]phenyl]quinoline?
The InChIKey is BJELBQVQQIQMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3S/c1-25-17-7-16-14(6-15(17)19)18(13(8-20)10-21-16)12-4-2-11(3-5-12)9-22-26(23)24/h2-7,10,22H,9H2,1H3,(H,23,24).
What are the key properties of 3-cyano-6-fluoro-7-methoxy-4-[4-[(sulfinoamino)methyl]phenyl]quinoline?
3-cyano-6-fluoro-7-methoxy-4-[4-[(sulfinoamino)methyl]phenyl]quinoline has a molecular weight of 371.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-6-fluoro-7-methoxy-4-[4-[(sulfinoamino)methyl]phenyl]quinoline is sourced from PubChem (CID 155099918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).