6-(6-methoxy-6-methylheptan-2-yl)-2-octoxythieno[2,3-d][1,3]oxazin-4-one

C23H37NO4S — CID 10173366

IUPAC6-(6-methoxy-6-methylheptan-2-yl)-2-octoxythieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCCOc1nc2sc(C(C)CCCC(C)(C)OC)cc2c(=O)o1
InChIInChI=1S/C23H37NO4S/c1-6-7-8-9-10-11-15-27-22-24-20-18(21(25)28-22)16-19(29-20)17(2)13-12-14-23(3,4)26-5/h16-17H,6-15H2,1-5H3
InChIKeyHTEGYYZKQGEHCK-UHFFFAOYSA-N
MW423.62 g/mol
LogP6.69
Rot. Bonds14

About 6-(6-methoxy-6-methylheptan-2-yl)-2-octoxythieno[2,3-d][1,3]oxazin-4-one

6-(6-methoxy-6-methylheptan-2-yl)-2-octoxythieno[2,3-d][1,3]oxazin-4-one (PubChem CID 10173366) has the molecular formula C23H37NO4S and a molecular weight of 423.62 g/mol. Its IUPAC name is 6-(6-methoxy-6-methylheptan-2-yl)-2-octoxythieno[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name6-(6-methoxy-6-methylheptan-2-yl)-2-octoxythieno[2,3-d][1,3]oxazin-4-one
PubChem CID10173366
Molecular FormulaC23H37NO4S
Molecular Weight423.62 g/mol
Exact Mass423.24
IUPAC Name6-(6-methoxy-6-methylheptan-2-yl)-2-octoxythieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCCOc1nc2sc(C(C)CCCC(C)(C)OC)cc2c(=O)o1
InChIInChI=1S/C23H37NO4S/c1-6-7-8-9-10-11-15-27-22-24-20-18(21(25)28-22)16-19(29-20)17(2)13-12-14-23(3,4)26-5/h16-17H,6-15H2,1-5H3
InChIKeyHTEGYYZKQGEHCK-UHFFFAOYSA-N
XLogP6.69
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.62
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(6-methoxy-6-methylheptan-2-yl)-2-octoxythieno[2,3-d][1,3]oxazin-4-one with MolForge

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Related Compounds

2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one
CID 10172881
2-hexoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one
CID 21030703
6-hexyl-2-octoxythieno[2,3-d][1,3]oxazin-4-one
CID 10215668
2-octoxythieno[2,3-d][1,3]oxazin-4-one
CID 141072530
6-heptyl-2-octan-2-yloxythieno[2,3-d][1,3]oxazin-4-one
CID 10215866
6-decyl-2-[2-(3-methylphenyl)ethoxy]thieno[2,3-d][1,3]oxazin-4-one
CID 90780968
2-hexadecoxy-3,1-benzoxazin-4-one
CID 21360827
2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]pentanamide
CID 91171534
2-hexadecoxy-5-methylthieno[2,3-d][1,3]oxazin-4-one
CID 141072532
5-methyl-2-octoxythieno[2,3-d][1,3]oxazin-4-one
CID 22053905
5-methyl-2-octoxy-N-octyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide
CID 21030738
octyl 5-methyl-2-(2-methylpropoxy)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylate
CID 21030804

Frequently Asked Questions

What is the IUPAC name of 6-(6-methoxy-6-methylheptan-2-yl)-2-octoxythieno[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 6-(6-methoxy-6-methylheptan-2-yl)-2-octoxythieno[2,3-d][1,3]oxazin-4-one (CID 10173366) is 6-(6-methoxy-6-methylheptan-2-yl)-2-octoxythieno[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 6-(6-methoxy-6-methylheptan-2-yl)-2-octoxythieno[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 6-(6-methoxy-6-methylheptan-2-yl)-2-octoxythieno[2,3-d][1,3]oxazin-4-one is CCCCCCCCOc1nc2sc(C(C)CCCC(C)(C)OC)cc2c(=O)o1.
What is the InChIKey of 6-(6-methoxy-6-methylheptan-2-yl)-2-octoxythieno[2,3-d][1,3]oxazin-4-one?
The InChIKey is HTEGYYZKQGEHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO4S/c1-6-7-8-9-10-11-15-27-22-24-20-18(21(25)28-22)16-19(29-20)17(2)13-12-14-23(3,4)26-5/h16-17H,6-15H2,1-5H3.
What are the key properties of 6-(6-methoxy-6-methylheptan-2-yl)-2-octoxythieno[2,3-d][1,3]oxazin-4-one?
6-(6-methoxy-6-methylheptan-2-yl)-2-octoxythieno[2,3-d][1,3]oxazin-4-one has a molecular weight of 423.62 g/mol, XLogP of 6.69, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methoxy-6-methylheptan-2-yl)-2-octoxythieno[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 10173366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).