6-[(1S)-1-[8-fluoro-4-methyl-6-(4-methylthiophen-2-yl)-1,2,4-triazonin-3-yl]ethyl]-1,6-naphthyridin-5-one

C22H20FN5OS — CID 154972456

IUPAC6-[(1S)-1-[8-fluoro-4-methyl-6-(4-methylthiophen-2-yl)-1,2,4-triazonin-3-yl]ethyl]-1,6-naphthyridin-5-one
SMILESCc1csc(-c2cc(F)cnnc([C@H](C)n3ccc4ncccc4c3=O)n(C)c2)c1
InChIInChI=1S/C22H20FN5OS/c1-14-9-20(30-13-14)16-10-17(23)11-25-26-21(27(3)12-16)15(2)28-8-6-19-18(22(28)29)5-4-7-24-19/h4-13,15H,1-3H3/b16-12+,17-10+,25-11-,26-21-/t15-/m0/s1
InChIKeyAHENZAPJABXBII-FXZCCBCCSA-N
MW421.50 g/mol
LogP4.43
Rot. Bonds3

About 6-[(1S)-1-[8-fluoro-4-methyl-6-(4-methylthiophen-2-yl)-1,2,4-triazonin-3-yl]ethyl]-1,6-naphthyridin-5-one

6-[(1S)-1-[8-fluoro-4-methyl-6-(4-methylthiophen-2-yl)-1,2,4-triazonin-3-yl]ethyl]-1,6-naphthyridin-5-one (PubChem CID 154972456) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is 6-[(1S)-1-[8-fluoro-4-methyl-6-(4-methylthiophen-2-yl)-1,2,4-triazonin-3-yl]ethyl]-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name6-[(1S)-1-[8-fluoro-4-methyl-6-(4-methylthiophen-2-yl)-1,2,4-triazonin-3-yl]ethyl]-1,6-naphthyridin-5-one
PubChem CID154972456
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name6-[(1S)-1-[8-fluoro-4-methyl-6-(4-methylthiophen-2-yl)-1,2,4-triazonin-3-yl]ethyl]-1,6-naphthyridin-5-one
SMILESCc1csc(-c2cc(F)cnnc([C@H](C)n3ccc4ncccc4c3=O)n(C)c2)c1
InChIInChI=1S/C22H20FN5OS/c1-14-9-20(30-13-14)16-10-17(23)11-25-26-21(27(3)12-16)15(2)28-8-6-19-18(22(28)29)5-4-7-24-19/h4-13,15H,1-3H3/b16-12+,17-10+,25-11-,26-21-/t15-/m0/s1
InChIKeyAHENZAPJABXBII-FXZCCBCCSA-N
XLogP4.43
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[8-fluoro-4-methyl-6-(4-methylthiophen-2-yl)-1,2,4-triazonin-3-yl]ethyl]-1,6-naphthyridin-5-one?
The IUPAC name of 6-[(1S)-1-[8-fluoro-4-methyl-6-(4-methylthiophen-2-yl)-1,2,4-triazonin-3-yl]ethyl]-1,6-naphthyridin-5-one (CID 154972456) is 6-[(1S)-1-[8-fluoro-4-methyl-6-(4-methylthiophen-2-yl)-1,2,4-triazonin-3-yl]ethyl]-1,6-naphthyridin-5-one.
What is the SMILES notation for 6-[(1S)-1-[8-fluoro-4-methyl-6-(4-methylthiophen-2-yl)-1,2,4-triazonin-3-yl]ethyl]-1,6-naphthyridin-5-one?
The canonical SMILES for 6-[(1S)-1-[8-fluoro-4-methyl-6-(4-methylthiophen-2-yl)-1,2,4-triazonin-3-yl]ethyl]-1,6-naphthyridin-5-one is Cc1csc(-c2cc(F)cnnc([C@H](C)n3ccc4ncccc4c3=O)n(C)c2)c1.
What is the InChIKey of 6-[(1S)-1-[8-fluoro-4-methyl-6-(4-methylthiophen-2-yl)-1,2,4-triazonin-3-yl]ethyl]-1,6-naphthyridin-5-one?
The InChIKey is AHENZAPJABXBII-FXZCCBCCSA-N. The full InChI is InChI=1S/C22H20FN5OS/c1-14-9-20(30-13-14)16-10-17(23)11-25-26-21(27(3)12-16)15(2)28-8-6-19-18(22(28)29)5-4-7-24-19/h4-13,15H,1-3H3/b16-12+,17-10+,25-11-,26-21-/t15-/m0/s1.
What are the key properties of 6-[(1S)-1-[8-fluoro-4-methyl-6-(4-methylthiophen-2-yl)-1,2,4-triazonin-3-yl]ethyl]-1,6-naphthyridin-5-one?
6-[(1S)-1-[8-fluoro-4-methyl-6-(4-methylthiophen-2-yl)-1,2,4-triazonin-3-yl]ethyl]-1,6-naphthyridin-5-one has a molecular weight of 421.50 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[8-fluoro-4-methyl-6-(4-methylthiophen-2-yl)-1,2,4-triazonin-3-yl]ethyl]-1,6-naphthyridin-5-one is sourced from PubChem (CID 154972456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).