(2-acetyl-3,4-dimethoxyphenyl)-[3-[(2-oxo-4-propan-2-yl-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]propylidene]-sulfanyloxyazanium

C24H29N2O7S+ — CID 88691149

IUPAC(2-acetyl-3,4-dimethoxyphenyl)-[3-[(2-oxo-4-propan-2-yl-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]propylidene]-sulfanyloxyazanium
SMILESCOc1ccc([N+](=CCCOc2ccc3c(c2)C(C(C)C)OC(=O)N3)OS)c(C(C)=O)c1OC
InChIInChI=1S/C24H28N2O7S/c1-14(2)22-17-13-16(7-8-18(17)25-24(28)32-22)31-12-6-11-26(33-34)19-9-10-20(29-4)23(30-5)21(19)15(3)27/h7-11,13-14,22H,6,12H2,1-5H3,(H-,25,28,34)/p+1
InChIKeyGZFHLLAMXBUTTR-UHFFFAOYSA-O
MW489.57 g/mol
LogP5.13
Rot. Bonds10

About (2-acetyl-3,4-dimethoxyphenyl)-[3-[(2-oxo-4-propan-2-yl-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]propylidene]-sulfanyloxyazanium

(2-acetyl-3,4-dimethoxyphenyl)-[3-[(2-oxo-4-propan-2-yl-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]propylidene]-sulfanyloxyazanium (PubChem CID 88691149) has the molecular formula C24H29N2O7S+ and a molecular weight of 489.57 g/mol. Its IUPAC name is (2-acetyl-3,4-dimethoxyphenyl)-[3-[(2-oxo-4-propan-2-yl-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]propylidene]-sulfanyloxyazanium.

Molecular Properties

Compound Name(2-acetyl-3,4-dimethoxyphenyl)-[3-[(2-oxo-4-propan-2-yl-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]propylidene]-sulfanyloxyazanium
PubChem CID88691149
Molecular FormulaC24H29N2O7S+
Molecular Weight489.57 g/mol
Exact Mass489.17
IUPAC Name(2-acetyl-3,4-dimethoxyphenyl)-[3-[(2-oxo-4-propan-2-yl-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]propylidene]-sulfanyloxyazanium
SMILESCOc1ccc([N+](=CCCOc2ccc3c(c2)C(C(C)C)OC(=O)N3)OS)c(C(C)=O)c1OC
InChIInChI=1S/C24H28N2O7S/c1-14(2)22-17-13-16(7-8-18(17)25-24(28)32-22)31-12-6-11-26(33-34)19-9-10-20(29-4)23(30-5)21(19)15(3)27/h7-11,13-14,22H,6,12H2,1-5H3,(H-,25,28,34)/p+1
InChIKeyGZFHLLAMXBUTTR-UHFFFAOYSA-O
XLogP5.13
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetyl-3,4-dimethoxyphenyl)-[3-[(2-oxo-4-propan-2-yl-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]propylidene]-sulfanyloxyazanium?
The IUPAC name of (2-acetyl-3,4-dimethoxyphenyl)-[3-[(2-oxo-4-propan-2-yl-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]propylidene]-sulfanyloxyazanium (CID 88691149) is (2-acetyl-3,4-dimethoxyphenyl)-[3-[(2-oxo-4-propan-2-yl-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]propylidene]-sulfanyloxyazanium.
What is the SMILES notation for (2-acetyl-3,4-dimethoxyphenyl)-[3-[(2-oxo-4-propan-2-yl-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]propylidene]-sulfanyloxyazanium?
The canonical SMILES for (2-acetyl-3,4-dimethoxyphenyl)-[3-[(2-oxo-4-propan-2-yl-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]propylidene]-sulfanyloxyazanium is COc1ccc([N+](=CCCOc2ccc3c(c2)C(C(C)C)OC(=O)N3)OS)c(C(C)=O)c1OC.
What is the InChIKey of (2-acetyl-3,4-dimethoxyphenyl)-[3-[(2-oxo-4-propan-2-yl-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]propylidene]-sulfanyloxyazanium?
The InChIKey is GZFHLLAMXBUTTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N2O7S/c1-14(2)22-17-13-16(7-8-18(17)25-24(28)32-22)31-12-6-11-26(33-34)19-9-10-20(29-4)23(30-5)21(19)15(3)27/h7-11,13-14,22H,6,12H2,1-5H3,(H-,25,28,34)/p+1.
What are the key properties of (2-acetyl-3,4-dimethoxyphenyl)-[3-[(2-oxo-4-propan-2-yl-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]propylidene]-sulfanyloxyazanium?
(2-acetyl-3,4-dimethoxyphenyl)-[3-[(2-oxo-4-propan-2-yl-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]propylidene]-sulfanyloxyazanium has a molecular weight of 489.57 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-3,4-dimethoxyphenyl)-[3-[(2-oxo-4-propan-2-yl-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]propylidene]-sulfanyloxyazanium is sourced from PubChem (CID 88691149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).