(6S)-6-(4-methylsulfanylphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C22H24N4OS2 — CID 137235597

IUPAC(6S)-6-(4-methylsulfanylphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccc(SC)cc2)C(=O)N1
InChIInChI=1S/C22H24N4OS2/c1-3-4-7-14-29-22-24-21(27)19-17-8-5-6-9-18(17)23-20(26(19)25-22)15-10-12-16(28-2)13-11-15/h5-6,8-13,20H,3-4,7,14H2,1-2H3,(H,24,25,27)/t20-/m0/s1
InChIKeyFKEMYGVDEXATGT-FQEVSTJZSA-N
MW424.60 g/mol
LogP3.47
Rot. Bonds6

About (6S)-6-(4-methylsulfanylphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-6-(4-methylsulfanylphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235597) has the molecular formula C22H24N4OS2 and a molecular weight of 424.60 g/mol. Its IUPAC name is (6S)-6-(4-methylsulfanylphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-6-(4-methylsulfanylphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137235597
Molecular FormulaC22H24N4OS2
Molecular Weight424.60 g/mol
Exact Mass424.14
IUPAC Name(6S)-6-(4-methylsulfanylphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccc(SC)cc2)C(=O)N1
InChIInChI=1S/C22H24N4OS2/c1-3-4-7-14-29-22-24-21(27)19-17-8-5-6-9-18(17)23-20(26(19)25-22)15-10-12-16(28-2)13-11-15/h5-6,8-13,20H,3-4,7,14H2,1-2H3,(H,24,25,27)/t20-/m0/s1
InChIKeyFKEMYGVDEXATGT-FQEVSTJZSA-N
XLogP3.47
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.60
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-methylsulfanylphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-6-(4-methylsulfanylphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235597) is (6S)-6-(4-methylsulfanylphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-6-(4-methylsulfanylphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-6-(4-methylsulfanylphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccc(SC)cc2)C(=O)N1.
What is the InChIKey of (6S)-6-(4-methylsulfanylphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is FKEMYGVDEXATGT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N4OS2/c1-3-4-7-14-29-22-24-21(27)19-17-8-5-6-9-18(17)23-20(26(19)25-22)15-10-12-16(28-2)13-11-15/h5-6,8-13,20H,3-4,7,14H2,1-2H3,(H,24,25,27)/t20-/m0/s1.
What are the key properties of (6S)-6-(4-methylsulfanylphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-6-(4-methylsulfanylphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 424.60 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-methylsulfanylphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).