(6S)-7-acetyl-3-butylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C25H27N4O3S+ — CID 137187777

IUPAC(6S)-7-acetyl-3-butylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESC=CCOc1cccc([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SCCCC)n[n+]32)c1
InChIInChI=1S/C25H26N4O3S/c1-4-6-15-33-25-26-23(31)22-20-12-7-8-13-21(20)28(17(3)30)24(29(22)27-25)18-10-9-11-19(16-18)32-14-5-2/h5,7-13,16,24H,2,4,6,14-15H2,1,3H3/p+1/t24-/m0/s1
InChIKeyBKZDTYHJGBSZRE-DEOSSOPVSA-O
MW463.58 g/mol
LogP4.09
Rot. Bonds8

About (6S)-7-acetyl-3-butylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6S)-7-acetyl-3-butylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137187777) has the molecular formula C25H27N4O3S+ and a molecular weight of 463.58 g/mol. Its IUPAC name is (6S)-7-acetyl-3-butylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name(6S)-7-acetyl-3-butylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID137187777
Molecular FormulaC25H27N4O3S+
Molecular Weight463.58 g/mol
Exact Mass463.18
IUPAC Name(6S)-7-acetyl-3-butylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESC=CCOc1cccc([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SCCCC)n[n+]32)c1
InChIInChI=1S/C25H26N4O3S/c1-4-6-15-33-25-26-23(31)22-20-12-7-8-13-21(20)28(17(3)30)24(29(22)27-25)18-10-9-11-19(16-18)32-14-5-2/h5,7-13,16,24H,2,4,6,14-15H2,1,3H3/p+1/t24-/m0/s1
InChIKeyBKZDTYHJGBSZRE-DEOSSOPVSA-O
XLogP4.09
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-acetyl-3-butylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of (6S)-7-acetyl-3-butylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137187777) is (6S)-7-acetyl-3-butylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for (6S)-7-acetyl-3-butylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for (6S)-7-acetyl-3-butylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is C=CCOc1cccc([C@H]2N(C(C)=O)c3ccccc3-c3c(=O)[nH]c(SCCCC)n[n+]32)c1.
What is the InChIKey of (6S)-7-acetyl-3-butylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is BKZDTYHJGBSZRE-DEOSSOPVSA-O. The full InChI is InChI=1S/C25H26N4O3S/c1-4-6-15-33-25-26-23(31)22-20-12-7-8-13-21(20)28(17(3)30)24(29(22)27-25)18-10-9-11-19(16-18)32-14-5-2/h5,7-13,16,24H,2,4,6,14-15H2,1,3H3/p+1/t24-/m0/s1.
What are the key properties of (6S)-7-acetyl-3-butylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
(6S)-7-acetyl-3-butylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 463.58 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-acetyl-3-butylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137187777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).