(6S)-6-(2-butoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C25H29N4O3S+ — CID 137189144

IUPAC(6S)-6-(2-butoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCCOc1ccccc1[C@H]1N(C(=O)CC)c2ccccc2-c2c(=O)[nH]c(SCC)n[n+]21
InChIInChI=1S/C25H28N4O3S/c1-4-7-16-32-20-15-11-9-13-18(20)24-28(21(30)5-2)19-14-10-8-12-17(19)22-23(31)26-25(33-6-3)27-29(22)24/h8-15,24H,4-7,16H2,1-3H3/p+1/t24-/m0/s1
InChIKeyQQWVORNKQNRZEP-DEOSSOPVSA-O
MW465.60 g/mol
LogP4.32
Rot. Bonds8

About (6S)-6-(2-butoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6S)-6-(2-butoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137189144) has the molecular formula C25H29N4O3S+ and a molecular weight of 465.60 g/mol. Its IUPAC name is (6S)-6-(2-butoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6S)-6-(2-butoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137189144
Molecular FormulaC25H29N4O3S+
Molecular Weight465.60 g/mol
Exact Mass465.20
IUPAC Name(6S)-6-(2-butoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCCOc1ccccc1[C@H]1N(C(=O)CC)c2ccccc2-c2c(=O)[nH]c(SCC)n[n+]21
InChIInChI=1S/C25H28N4O3S/c1-4-7-16-32-20-15-11-9-13-18(20)24-28(21(30)5-2)19-14-10-8-12-17(19)22-23(31)26-25(33-6-3)27-29(22)24/h8-15,24H,4-7,16H2,1-3H3/p+1/t24-/m0/s1
InChIKeyQQWVORNKQNRZEP-DEOSSOPVSA-O
XLogP4.32
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6S)-6-(2-ethoxyphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189680
(6S)-3-ethylsulfanyl-6-(3-methoxy-2-phenylmethoxyphenyl)-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189545
(6S)-7-acetyl-3-prop-2-enylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188133
(6R)-6-(5-chloro-2,3-dimethoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188610
3-ethylsulfanyl-6-methyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940055
(6S)-3-ethylsulfanyl-6-(4-methylsulfanylphenyl)-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187920
6-(2-methylphenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939911
(6S)-6-(2-fluorophenyl)-3-methylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188972
(6S)-3-butylsulfanyl-7-propanoyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188656
7-acetyl-6-(2-bromophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136940598
(6R)-7-acetyl-6-(2-bromophenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188383
(6S)-7-acetyl-6-(2,3-dimethoxyphenyl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188899

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-butoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6S)-6-(2-butoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137189144) is (6S)-6-(2-butoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6S)-6-(2-butoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6S)-6-(2-butoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCCCOc1ccccc1[C@H]1N(C(=O)CC)c2ccccc2-c2c(=O)[nH]c(SCC)n[n+]21.
What is the InChIKey of (6S)-6-(2-butoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is QQWVORNKQNRZEP-DEOSSOPVSA-O. The full InChI is InChI=1S/C25H28N4O3S/c1-4-7-16-32-20-15-11-9-13-18(20)24-28(21(30)5-2)19-14-10-8-12-17(19)22-23(31)26-25(33-6-3)27-29(22)24/h8-15,24H,4-7,16H2,1-3H3/p+1/t24-/m0/s1.
What are the key properties of (6S)-6-(2-butoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6S)-6-(2-butoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 465.60 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-butoxyphenyl)-3-ethylsulfanyl-7-propanoyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137189144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).