2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one

C22H35NO3S — CID 10172881

IUPAC2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCCOc1nc2sc(CCCCCCCC)cc2c(=O)o1
InChIInChI=1S/C22H35NO3S/c1-3-5-7-9-11-13-15-18-17-19-20(27-18)23-22(26-21(19)24)25-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3
InChIKeyIRMXQTOIIQUOQG-UHFFFAOYSA-N
MW393.59 g/mol
LogP6.89
Rot. Bonds15

About 2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one

2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one (PubChem CID 10172881) has the molecular formula C22H35NO3S and a molecular weight of 393.59 g/mol. Its IUPAC name is 2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one
PubChem CID10172881
Molecular FormulaC22H35NO3S
Molecular Weight393.59 g/mol
Exact Mass393.23
IUPAC Name2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCCOc1nc2sc(CCCCCCCC)cc2c(=O)o1
InChIInChI=1S/C22H35NO3S/c1-3-5-7-9-11-13-15-18-17-19-20(27-18)23-22(26-21(19)24)25-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3
InChIKeyIRMXQTOIIQUOQG-UHFFFAOYSA-N
XLogP6.89
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.59
LogP ≤ 56.89
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

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
6-decyl-2-[2-(3-methylphenyl)ethoxy]thieno[2,3-d][1,3]oxazin-4-one
CID 90780968
6-heptyl-2-octan-2-yloxythieno[2,3-d][1,3]oxazin-4-one
CID 10215866
6-dodecyl-2-nonylthieno[2,3-d][1,3]oxazin-4-one
CID 59105955
2-octoxythieno[2,3-d][1,3]oxazin-4-one
CID 141072530
6-(6-methoxy-6-methylheptan-2-yl)-2-octoxythieno[2,3-d][1,3]oxazin-4-one
CID 10173366
2-(4-methoxyanilino)-6-pentylthieno[2,3-d][1,3]oxazin-4-one
CID 69026444
2-hexadecoxy-3,1-benzoxazin-4-one
CID 21360827
5-methyl-2-octoxythieno[2,3-d][1,3]oxazin-4-one
CID 22053905
2-hexadecoxy-5-methylthieno[2,3-d][1,3]oxazin-4-one
CID 141072532
2-octadec-9-enoxy-3,1-benzoxazin-4-one
CID 74014450

Frequently Asked Questions

What is the IUPAC name of 2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one (CID 10172881) is 2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one is CCCCCCCCOc1nc2sc(CCCCCCCC)cc2c(=O)o1.
What is the InChIKey of 2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one?
The InChIKey is IRMXQTOIIQUOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3S/c1-3-5-7-9-11-13-15-18-17-19-20(27-18)23-22(26-21(19)24)25-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3.
What are the key properties of 2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one?
2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one has a molecular weight of 393.59 g/mol, XLogP of 6.89, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 10172881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).