4-hydroxy-7-methyl-3-phenylsulfanyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione

C21H20N2O3S — CID 59240987

IUPAC4-hydroxy-7-methyl-3-phenylsulfanyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione
SMILESC=CCn1c(C)cc2c(c(O)c(Sc3ccccc3)c(=O)n2CC=C)c1=O
InChIInChI=1S/C21H20N2O3S/c1-4-11-22-14(3)13-16-17(20(22)25)18(24)19(21(26)23(16)12-5-2)27-15-9-7-6-8-10-15/h4-10,13,24H,1-2,11-12H2,3H3
InChIKeyLOPLCUJTLLGJGB-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.70
Rot. Bonds6

About 4-hydroxy-7-methyl-3-phenylsulfanyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione

4-hydroxy-7-methyl-3-phenylsulfanyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione (PubChem CID 59240987) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-hydroxy-7-methyl-3-phenylsulfanyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione.

Molecular Properties

Compound Name4-hydroxy-7-methyl-3-phenylsulfanyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione
PubChem CID59240987
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name4-hydroxy-7-methyl-3-phenylsulfanyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione
SMILESC=CCn1c(C)cc2c(c(O)c(Sc3ccccc3)c(=O)n2CC=C)c1=O
InChIInChI=1S/C21H20N2O3S/c1-4-11-22-14(3)13-16-17(20(22)25)18(24)19(21(26)23(16)12-5-2)27-15-9-7-6-8-10-15/h4-10,13,24H,1-2,11-12H2,3H3
InChIKeyLOPLCUJTLLGJGB-UHFFFAOYSA-N
XLogP3.70
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-methyl-3-phenylsulfanyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione?
The IUPAC name of 4-hydroxy-7-methyl-3-phenylsulfanyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione (CID 59240987) is 4-hydroxy-7-methyl-3-phenylsulfanyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione.
What is the SMILES notation for 4-hydroxy-7-methyl-3-phenylsulfanyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione?
The canonical SMILES for 4-hydroxy-7-methyl-3-phenylsulfanyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione is C=CCn1c(C)cc2c(c(O)c(Sc3ccccc3)c(=O)n2CC=C)c1=O.
What is the InChIKey of 4-hydroxy-7-methyl-3-phenylsulfanyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione?
The InChIKey is LOPLCUJTLLGJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-4-11-22-14(3)13-16-17(20(22)25)18(24)19(21(26)23(16)12-5-2)27-15-9-7-6-8-10-15/h4-10,13,24H,1-2,11-12H2,3H3.
What are the key properties of 4-hydroxy-7-methyl-3-phenylsulfanyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione?
4-hydroxy-7-methyl-3-phenylsulfanyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione has a molecular weight of 380.47 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-methyl-3-phenylsulfanyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione is sourced from PubChem (CID 59240987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).