2-hexadecoxy-5-methylthieno[2,3-d][1,3]oxazin-4-one

C23H37NO3S — CID 141072532

IUPAC2-hexadecoxy-5-methylthieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCCCCCCCCCCOc1nc2scc(C)c2c(=O)o1
InChIInChI=1S/C23H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-23-24-21-20(22(25)27-23)19(2)18-28-21/h18H,3-17H2,1-2H3
InChIKeyCEBQGKGKCSRMFS-UHFFFAOYSA-N
MW407.62 g/mol
LogP7.42
Rot. Bonds16

About 2-hexadecoxy-5-methylthieno[2,3-d][1,3]oxazin-4-one

2-hexadecoxy-5-methylthieno[2,3-d][1,3]oxazin-4-one (PubChem CID 141072532) has the molecular formula C23H37NO3S and a molecular weight of 407.62 g/mol. Its IUPAC name is 2-hexadecoxy-5-methylthieno[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name2-hexadecoxy-5-methylthieno[2,3-d][1,3]oxazin-4-one
PubChem CID141072532
Molecular FormulaC23H37NO3S
Molecular Weight407.62 g/mol
Exact Mass407.25
IUPAC Name2-hexadecoxy-5-methylthieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCCCCCCCCCCOc1nc2scc(C)c2c(=O)o1
InChIInChI=1S/C23H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-23-24-21-20(22(25)27-23)19(2)18-28-21/h18H,3-17H2,1-2H3
InChIKeyCEBQGKGKCSRMFS-UHFFFAOYSA-N
XLogP7.42
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.62
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-octoxythieno[2,3-d][1,3]oxazin-4-one
CID 22053905
2-octoxythieno[2,3-d][1,3]oxazin-4-one
CID 141072530
5-methyl-2-octoxy-N-octyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide
CID 21030738
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
5-fluoro-2-hexadecoxy-3,1-benzoxazin-4-one
CID 22992194
2-(1-aminoethyl)-5-methylthieno[2,3-d][1,3]oxazin-4-one
CID 57188159
2-hexadecoxy-3,1-benzoxazin-4-one
CID 21360827
octyl 5-methyl-2-(2-methylpropoxy)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylate
CID 21030804
6-decyl-2-[2-(3-methylphenyl)ethoxy]thieno[2,3-d][1,3]oxazin-4-one
CID 90780968
5-methyl-2-octoxy-4-(5-phenylpentylsulfanyl)-1,3-oxazin-6-one
CID 142259314

Frequently Asked Questions

What is the IUPAC name of 2-hexadecoxy-5-methylthieno[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 2-hexadecoxy-5-methylthieno[2,3-d][1,3]oxazin-4-one (CID 141072532) is 2-hexadecoxy-5-methylthieno[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 2-hexadecoxy-5-methylthieno[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 2-hexadecoxy-5-methylthieno[2,3-d][1,3]oxazin-4-one is CCCCCCCCCCCCCCCCOc1nc2scc(C)c2c(=O)o1.
What is the InChIKey of 2-hexadecoxy-5-methylthieno[2,3-d][1,3]oxazin-4-one?
The InChIKey is CEBQGKGKCSRMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-23-24-21-20(22(25)27-23)19(2)18-28-21/h18H,3-17H2,1-2H3.
What are the key properties of 2-hexadecoxy-5-methylthieno[2,3-d][1,3]oxazin-4-one?
2-hexadecoxy-5-methylthieno[2,3-d][1,3]oxazin-4-one has a molecular weight of 407.62 g/mol, XLogP of 7.42, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecoxy-5-methylthieno[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 141072532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).