(6S)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C23H18N4OS — CID 137237383

IUPAC(6S)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cccc3ccccc23)C(=O)N1
InChIInChI=1S/C23H18N4OS/c1-2-14-29-23-25-22(28)20-18-11-5-6-13-19(18)24-21(27(20)26-23)17-12-7-9-15-8-3-4-10-16(15)17/h2-13,21H,1,14H2,(H,25,26,28)/t21-/m0/s1
InChIKeyPLINSFAOSRXOGK-NRFANRHFSA-N
MW398.49 g/mol
LogP2.90
Rot. Bonds3

About (6S)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237383) has the molecular formula C23H18N4OS and a molecular weight of 398.49 g/mol. Its IUPAC name is (6S)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237383
Molecular FormulaC23H18N4OS
Molecular Weight398.49 g/mol
Exact Mass398.12
IUPAC Name(6S)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cccc3ccccc23)C(=O)N1
InChIInChI=1S/C23H18N4OS/c1-2-14-29-23-25-22(28)20-18-11-5-6-13-19(18)24-21(27(20)26-23)17-12-7-9-15-8-3-4-10-16(15)17/h2-13,21H,1,14H2,(H,25,26,28)/t21-/m0/s1
InChIKeyPLINSFAOSRXOGK-NRFANRHFSA-N
XLogP2.90
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (6S)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237383) is (6S)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2C(=c3ccccc3=N[C@@H]2c2cccc3ccccc23)C(=O)N1.
What is the InChIKey of (6S)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is PLINSFAOSRXOGK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H18N4OS/c1-2-14-29-23-25-22(28)20-18-11-5-6-13-19(18)24-21(27(20)26-23)17-12-7-9-15-8-3-4-10-16(15)17/h2-13,21H,1,14H2,(H,25,26,28)/t21-/m0/s1.
What are the key properties of (6S)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 398.49 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).