(6S)-6-(furan-2-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C22H18N4O2S — CID 137236486

IUPAC(6S)-6-(furan-2-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCc1ccc(CSC2=NN3C(=c4ccccc4=N[C@@H]3c3ccco3)C(=O)N2)cc1
InChIInChI=1S/C22H18N4O2S/c1-14-8-10-15(11-9-14)13-29-22-24-21(27)19-16-5-2-3-6-17(16)23-20(26(19)25-22)18-7-4-12-28-18/h2-12,20H,13H2,1H3,(H,24,25,27)/t20-/m0/s1
InChIKeyLNJSJAQZJAJUCU-FQEVSTJZSA-N
MW402.48 g/mol
LogP2.66
Rot. Bonds3

About (6S)-6-(furan-2-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-6-(furan-2-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236486) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is (6S)-6-(furan-2-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-6-(furan-2-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236486
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name(6S)-6-(furan-2-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCc1ccc(CSC2=NN3C(=c4ccccc4=N[C@@H]3c3ccco3)C(=O)N2)cc1
InChIInChI=1S/C22H18N4O2S/c1-14-8-10-15(11-9-14)13-29-22-24-21(27)19-16-5-2-3-6-17(16)23-20(26(19)25-22)18-7-4-12-28-18/h2-12,20H,13H2,1H3,(H,24,25,27)/t20-/m0/s1
InChIKeyLNJSJAQZJAJUCU-FQEVSTJZSA-N
XLogP2.66
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(furan-2-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-6-(furan-2-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236486) is (6S)-6-(furan-2-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-6-(furan-2-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-6-(furan-2-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is Cc1ccc(CSC2=NN3C(=c4ccccc4=N[C@@H]3c3ccco3)C(=O)N2)cc1.
What is the InChIKey of (6S)-6-(furan-2-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is LNJSJAQZJAJUCU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-14-8-10-15(11-9-14)13-29-22-24-21(27)19-16-5-2-3-6-17(16)23-20(26(19)25-22)18-7-4-12-28-18/h2-12,20H,13H2,1H3,(H,24,25,27)/t20-/m0/s1.
What are the key properties of (6S)-6-(furan-2-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-6-(furan-2-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 402.48 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(furan-2-yl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).