tert-butyl-imino-[3-[2-(8-methoxy-1,7-naphthyridin-4-yl)ethyl]phenyl]-oxo-λ6-sulfane

C21H25N3O2S — CID 177300459

IUPACtert-butyl-imino-[3-[2-(8-methoxy-1,7-naphthyridin-4-yl)ethyl]phenyl]-oxo-λ6-sulfane
SMILES[H]N=[S@](=O)(c1cccc(CCc2ccnc3c(OC)nccc23)c1)C(C)(C)C
InChIInChI=1S/C21H25N3O2S/c1-21(2,3)27(22,25)17-7-5-6-15(14-17)8-9-16-10-12-23-19-18(16)11-13-24-20(19)26-4/h5-7,10-14,22H,8-9H2,1-4H3/t27-/m0/s1
InChIKeyIEPSHFRDCMQTPE-MHZLTWQESA-N
MW383.52 g/mol
LogP4.63
Rot. Bonds5

About tert-butyl-imino-[3-[2-(8-methoxy-1,7-naphthyridin-4-yl)ethyl]phenyl]-oxo-λ6-sulfane

tert-butyl-imino-[3-[2-(8-methoxy-1,7-naphthyridin-4-yl)ethyl]phenyl]-oxo-λ6-sulfane (PubChem CID 177300459) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is tert-butyl-imino-[3-[2-(8-methoxy-1,7-naphthyridin-4-yl)ethyl]phenyl]-oxo-λ6-sulfane.

Molecular Properties

Compound Nametert-butyl-imino-[3-[2-(8-methoxy-1,7-naphthyridin-4-yl)ethyl]phenyl]-oxo-λ6-sulfane
PubChem CID177300459
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Nametert-butyl-imino-[3-[2-(8-methoxy-1,7-naphthyridin-4-yl)ethyl]phenyl]-oxo-λ6-sulfane
SMILES[H]N=[S@](=O)(c1cccc(CCc2ccnc3c(OC)nccc23)c1)C(C)(C)C
InChIInChI=1S/C21H25N3O2S/c1-21(2,3)27(22,25)17-7-5-6-15(14-17)8-9-16-10-12-23-19-18(16)11-13-24-20(19)26-4/h5-7,10-14,22H,8-9H2,1-4H3/t27-/m0/s1
InChIKeyIEPSHFRDCMQTPE-MHZLTWQESA-N
XLogP4.63
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-imino-[3-[2-(8-methoxy-1,7-naphthyridin-4-yl)ethyl]phenyl]-oxo-λ6-sulfane?
The IUPAC name of tert-butyl-imino-[3-[2-(8-methoxy-1,7-naphthyridin-4-yl)ethyl]phenyl]-oxo-λ6-sulfane (CID 177300459) is tert-butyl-imino-[3-[2-(8-methoxy-1,7-naphthyridin-4-yl)ethyl]phenyl]-oxo-λ6-sulfane.
What is the SMILES notation for tert-butyl-imino-[3-[2-(8-methoxy-1,7-naphthyridin-4-yl)ethyl]phenyl]-oxo-λ6-sulfane?
The canonical SMILES for tert-butyl-imino-[3-[2-(8-methoxy-1,7-naphthyridin-4-yl)ethyl]phenyl]-oxo-λ6-sulfane is [H]N=[S@](=O)(c1cccc(CCc2ccnc3c(OC)nccc23)c1)C(C)(C)C.
What is the InChIKey of tert-butyl-imino-[3-[2-(8-methoxy-1,7-naphthyridin-4-yl)ethyl]phenyl]-oxo-λ6-sulfane?
The InChIKey is IEPSHFRDCMQTPE-MHZLTWQESA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-21(2,3)27(22,25)17-7-5-6-15(14-17)8-9-16-10-12-23-19-18(16)11-13-24-20(19)26-4/h5-7,10-14,22H,8-9H2,1-4H3/t27-/m0/s1.
What are the key properties of tert-butyl-imino-[3-[2-(8-methoxy-1,7-naphthyridin-4-yl)ethyl]phenyl]-oxo-λ6-sulfane?
tert-butyl-imino-[3-[2-(8-methoxy-1,7-naphthyridin-4-yl)ethyl]phenyl]-oxo-λ6-sulfane has a molecular weight of 383.52 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-imino-[3-[2-(8-methoxy-1,7-naphthyridin-4-yl)ethyl]phenyl]-oxo-λ6-sulfane is sourced from PubChem (CID 177300459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).