(6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C20H18ClN4O3S+ — CID 137187684

IUPAC(6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESC=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C20H17ClN4O3S/c1-3-8-29-20-23-19(27)16-12-6-4-5-7-14(12)22-18(25(16)24-20)11-9-13(21)17(26)15(10-11)28-2/h3-7,9-10,18H,1,8H2,2H3,(H2,23,24,26,27)/p+1/t18-/m1/s1
InChIKeyAGAQSPLDMKLWIU-GOSISDBHSA-O
MW429.91 g/mol
LogP3.34
Rot. Bonds5

About (6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137187684) has the molecular formula C20H18ClN4O3S+ and a molecular weight of 429.91 g/mol. Its IUPAC name is (6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137187684
Molecular FormulaC20H18ClN4O3S+
Molecular Weight429.91 g/mol
Exact Mass429.08
IUPAC Name(6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESC=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1cc(Cl)c(O)c(OC)c1
InChIInChI=1S/C20H17ClN4O3S/c1-3-8-29-20-23-19(27)16-12-6-4-5-7-14(12)22-18(25(16)24-20)11-9-13(21)17(26)15(10-11)28-2/h3-7,9-10,18H,1,8H2,2H3,(H2,23,24,26,27)/p+1/t18-/m1/s1
InChIKeyAGAQSPLDMKLWIU-GOSISDBHSA-O
XLogP3.34
TPSA91.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one with MolForge

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Related Compounds

(6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187703
(6S)-6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188666
(6R)-6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3-ethylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187861
(6S)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188204
(6R)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 135890195
(6S)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188366
(6R)-10-bromo-6-(4-hydroxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189362
(6R)-3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188021
(6S)-3-benzylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188359
(6R)-3-benzylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188358
(6S)-3-butylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187764
(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(3-ethoxy-4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187849

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137187684) is (6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1cc(Cl)c(O)c(OC)c1.
What is the InChIKey of (6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is AGAQSPLDMKLWIU-GOSISDBHSA-O. The full InChI is InChI=1S/C20H17ClN4O3S/c1-3-8-29-20-23-19(27)16-12-6-4-5-7-14(12)22-18(25(16)24-20)11-9-13(21)17(26)15(10-11)28-2/h3-7,9-10,18H,1,8H2,2H3,(H2,23,24,26,27)/p+1/t18-/m1/s1.
What are the key properties of (6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 429.91 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-prop-2-enylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137187684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).