5-bromo-6,8-dimethyl-3-[(Z)-prop-1-enyl]sulfanyl-1H-1,7-naphthyridin-2-one

C13H13BrN2OS — CID 171549720

IUPAC5-bromo-6,8-dimethyl-3-[(Z)-prop-1-enyl]sulfanyl-1H-1,7-naphthyridin-2-one
SMILESC/C=C\Sc1cc2c(Br)c(C)nc(C)c2[nH]c1=O
InChIInChI=1S/C13H13BrN2OS/c1-4-5-18-10-6-9-11(14)7(2)15-8(3)12(9)16-13(10)17/h4-6H,1-3H3,(H,16,17)/b5-4-
InChIKeyINSLPUYRHFUDKD-PLNGDYQASA-N
MW325.23 g/mol
LogP3.93
Rot. Bonds2

About 5-bromo-6,8-dimethyl-3-[(Z)-prop-1-enyl]sulfanyl-1H-1,7-naphthyridin-2-one

5-bromo-6,8-dimethyl-3-[(Z)-prop-1-enyl]sulfanyl-1H-1,7-naphthyridin-2-one (PubChem CID 171549720) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 5-bromo-6,8-dimethyl-3-[(Z)-prop-1-enyl]sulfanyl-1H-1,7-naphthyridin-2-one.

Molecular Properties

Compound Name5-bromo-6,8-dimethyl-3-[(Z)-prop-1-enyl]sulfanyl-1H-1,7-naphthyridin-2-one
PubChem CID171549720
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name5-bromo-6,8-dimethyl-3-[(Z)-prop-1-enyl]sulfanyl-1H-1,7-naphthyridin-2-one
SMILESC/C=C\Sc1cc2c(Br)c(C)nc(C)c2[nH]c1=O
InChIInChI=1S/C13H13BrN2OS/c1-4-5-18-10-6-9-11(14)7(2)15-8(3)12(9)16-13(10)17/h4-6H,1-3H3,(H,16,17)/b5-4-
InChIKeyINSLPUYRHFUDKD-PLNGDYQASA-N
XLogP3.93
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6,8-dimethyl-3-[(Z)-prop-1-enyl]sulfanyl-1H-1,7-naphthyridin-2-one?
The IUPAC name of 5-bromo-6,8-dimethyl-3-[(Z)-prop-1-enyl]sulfanyl-1H-1,7-naphthyridin-2-one (CID 171549720) is 5-bromo-6,8-dimethyl-3-[(Z)-prop-1-enyl]sulfanyl-1H-1,7-naphthyridin-2-one.
What is the SMILES notation for 5-bromo-6,8-dimethyl-3-[(Z)-prop-1-enyl]sulfanyl-1H-1,7-naphthyridin-2-one?
The canonical SMILES for 5-bromo-6,8-dimethyl-3-[(Z)-prop-1-enyl]sulfanyl-1H-1,7-naphthyridin-2-one is C/C=C\Sc1cc2c(Br)c(C)nc(C)c2[nH]c1=O.
What is the InChIKey of 5-bromo-6,8-dimethyl-3-[(Z)-prop-1-enyl]sulfanyl-1H-1,7-naphthyridin-2-one?
The InChIKey is INSLPUYRHFUDKD-PLNGDYQASA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-4-5-18-10-6-9-11(14)7(2)15-8(3)12(9)16-13(10)17/h4-6H,1-3H3,(H,16,17)/b5-4-.
What are the key properties of 5-bromo-6,8-dimethyl-3-[(Z)-prop-1-enyl]sulfanyl-1H-1,7-naphthyridin-2-one?
5-bromo-6,8-dimethyl-3-[(Z)-prop-1-enyl]sulfanyl-1H-1,7-naphthyridin-2-one has a molecular weight of 325.23 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6,8-dimethyl-3-[(Z)-prop-1-enyl]sulfanyl-1H-1,7-naphthyridin-2-one is sourced from PubChem (CID 171549720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).