(6S)-10-bromo-6-(2-methoxybenzoyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H17BrN4O3S — CID 137236993

IUPAC(6S)-10-bromo-6-(2-methoxybenzoyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3cc(Br)ccc3=N[C@@H]2C(=O)c2ccccc2OC)C(=O)N1
InChIInChI=1S/C21H17BrN4O3S/c1-3-10-30-21-24-20(28)17-14-11-12(22)8-9-15(14)23-19(26(17)25-21)18(27)13-6-4-5-7-16(13)29-2/h3-9,11,19H,1,10H2,2H3,(H,24,25,28)/t19-/m0/s1
InChIKeyQQHOMHVWGRGKPA-IBGZPJMESA-N
MW485.36 g/mol
LogP2.03
Rot. Bonds5

About (6S)-10-bromo-6-(2-methoxybenzoyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-10-bromo-6-(2-methoxybenzoyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236993) has the molecular formula C21H17BrN4O3S and a molecular weight of 485.36 g/mol. Its IUPAC name is (6S)-10-bromo-6-(2-methoxybenzoyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-10-bromo-6-(2-methoxybenzoyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236993
Molecular FormulaC21H17BrN4O3S
Molecular Weight485.36 g/mol
Exact Mass484.02
IUPAC Name(6S)-10-bromo-6-(2-methoxybenzoyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3cc(Br)ccc3=N[C@@H]2C(=O)c2ccccc2OC)C(=O)N1
InChIInChI=1S/C21H17BrN4O3S/c1-3-10-30-21-24-20(28)17-14-11-12(22)8-9-15(14)23-19(26(17)25-21)18(27)13-6-4-5-7-16(13)29-2/h3-9,11,19H,1,10H2,2H3,(H,24,25,28)/t19-/m0/s1
InChIKeyQQHOMHVWGRGKPA-IBGZPJMESA-N
XLogP2.03
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-10-bromo-6-(2-methoxybenzoyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-10-bromo-6-(2-methoxybenzoyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236993) is (6S)-10-bromo-6-(2-methoxybenzoyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-10-bromo-6-(2-methoxybenzoyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-10-bromo-6-(2-methoxybenzoyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2C(=c3cc(Br)ccc3=N[C@@H]2C(=O)c2ccccc2OC)C(=O)N1.
What is the InChIKey of (6S)-10-bromo-6-(2-methoxybenzoyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is QQHOMHVWGRGKPA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17BrN4O3S/c1-3-10-30-21-24-20(28)17-14-11-12(22)8-9-15(14)23-19(26(17)25-21)18(27)13-6-4-5-7-16(13)29-2/h3-9,11,19H,1,10H2,2H3,(H,24,25,28)/t19-/m0/s1.
What are the key properties of (6S)-10-bromo-6-(2-methoxybenzoyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-10-bromo-6-(2-methoxybenzoyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 485.36 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-bromo-6-(2-methoxybenzoyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).