(6R,11bS)-6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C24H21ClN4O2S — CID 137238023

IUPAC(6R,11bS)-6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2[C@H](C(=O)N1)c1ccccc1N[C@H]2c1ccc(-c2cc(Cl)ccc2C)o1
InChIInChI=1S/C24H21ClN4O2S/c1-3-12-32-24-27-23(30)21-16-6-4-5-7-18(16)26-22(29(21)28-24)20-11-10-19(31-20)17-13-15(25)9-8-14(17)2/h3-11,13,21-22,26H,1,12H2,2H3,(H,27,28,30)/t21-,22+/m0/s1
InChIKeyIICVWAWMUDWDGD-FCHUYYIVSA-N
MW464.98 g/mol
LogP5.70
Rot. Bonds4

About (6R,11bS)-6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R,11bS)-6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137238023) has the molecular formula C24H21ClN4O2S and a molecular weight of 464.98 g/mol. Its IUPAC name is (6R,11bS)-6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R,11bS)-6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137238023
Molecular FormulaC24H21ClN4O2S
Molecular Weight464.98 g/mol
Exact Mass464.11
IUPAC Name(6R,11bS)-6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2[C@H](C(=O)N1)c1ccccc1N[C@H]2c1ccc(-c2cc(Cl)ccc2C)o1
InChIInChI=1S/C24H21ClN4O2S/c1-3-12-32-24-27-23(30)21-16-6-4-5-7-18(16)26-22(29(21)28-24)20-11-10-19(31-20)17-13-15(25)9-8-14(17)2/h3-11,13,21-22,26H,1,12H2,2H3,(H,27,28,30)/t21-,22+/m0/s1
InChIKeyIICVWAWMUDWDGD-FCHUYYIVSA-N
XLogP5.70
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.98
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6R,11bS)-6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,11bS)-6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R,11bS)-6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137238023) is (6R,11bS)-6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R,11bS)-6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R,11bS)-6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2[C@H](C(=O)N1)c1ccccc1N[C@H]2c1ccc(-c2cc(Cl)ccc2C)o1.
What is the InChIKey of (6R,11bS)-6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is IICVWAWMUDWDGD-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H21ClN4O2S/c1-3-12-32-24-27-23(30)21-16-6-4-5-7-18(16)26-22(29(21)28-24)20-11-10-19(31-20)17-13-15(25)9-8-14(17)2/h3-11,13,21-22,26H,1,12H2,2H3,(H,27,28,30)/t21-,22+/m0/s1.
What are the key properties of (6R,11bS)-6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R,11bS)-6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 464.98 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11bS)-6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137238023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).