(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

C25H22ClN4O3S+ — CID 137187849

IUPAC(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
SMILESCCOc1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4Cl)n[n+]32)ccc1O
InChIInChI=1S/C25H21ClN4O3S/c1-2-33-21-13-15(11-12-20(21)31)23-27-19-10-6-4-8-17(19)22-24(32)28-25(29-30(22)23)34-14-16-7-3-5-9-18(16)26/h3-13,23H,2,14H2,1H3,(H2,28,29,31,32)/p+1/t23-/m0/s1
InChIKeyCDQGOIZECXMTLX-QHCPKHFHSA-O
MW494.00 g/mol
LogP4.75
Rot. Bonds6

About (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

(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 (PubChem CID 137187849) has the molecular formula C25H22ClN4O3S+ and a molecular weight of 494.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137187849
Molecular FormulaC25H22ClN4O3S+
Molecular Weight494.00 g/mol
Exact Mass493.11
IUPAC Name(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
SMILESCCOc1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4Cl)n[n+]32)ccc1O
InChIInChI=1S/C25H21ClN4O3S/c1-2-33-21-13-15(11-12-20(21)31)23-27-19-10-6-4-8-17(19)22-24(32)28-25(29-30(22)23)34-14-16-7-3-5-9-18(16)26/h3-13,23H,2,14H2,1H3,(H2,28,29,31,32)/p+1/t23-/m0/s1
InChIKeyCDQGOIZECXMTLX-QHCPKHFHSA-O
XLogP4.75
TPSA91.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(6S)-6-(3-ethoxy-4-hydroxyphenyl)-3-propylsulfanyl-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189354
(6R)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188769
(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)-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
(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-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)-6-(2-bromo-5-hydroxyphenyl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188410
(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
2-[4-[(6S)-3-benzylsulfanyl-1-oxo-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]-2-methoxyphenoxy]acetic acid
CID 137188446
(6S)-3-[(4-chlorophenyl)methylsulfanyl]-6-(3-hydroxyphenyl)-6,7-dihydro-2H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187886
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc([C@H]2Nc3ccccc3-c3c(=O)[nH]c(SCc4ccccc4Cl)n[n+]32)ccc1O.
What is the InChIKey of (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?
The InChIKey is CDQGOIZECXMTLX-QHCPKHFHSA-O. The full InChI is InChI=1S/C25H21ClN4O3S/c1-2-33-21-13-15(11-12-20(21)31)23-27-19-10-6-4-8-17(19)22-24(32)28-25(29-30(22)23)34-14-16-7-3-5-9-18(16)26/h3-13,23H,2,14H2,1H3,(H2,28,29,31,32)/p+1/t23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 494.00 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137187849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).