6-decyl-2-[2-(3-methylphenyl)ethoxy]thieno[2,3-d][1,3]oxazin-4-one

C25H33NO3S — CID 90780968

IUPAC6-decyl-2-[2-(3-methylphenyl)ethoxy]thieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCCCCc1cc2c(=O)oc(OCCc3cccc(C)c3)nc2s1
InChIInChI=1S/C25H33NO3S/c1-3-4-5-6-7-8-9-10-14-21-18-22-23(30-21)26-25(29-24(22)27)28-16-15-20-13-11-12-19(2)17-20/h11-13,17-18H,3-10,14-16H2,1-2H3
InChIKeyHCMBASJEMITEGR-UHFFFAOYSA-N
MW427.61 g/mol
LogP6.86
Rot. Bonds13

About 6-decyl-2-[2-(3-methylphenyl)ethoxy]thieno[2,3-d][1,3]oxazin-4-one

6-decyl-2-[2-(3-methylphenyl)ethoxy]thieno[2,3-d][1,3]oxazin-4-one (PubChem CID 90780968) has the molecular formula C25H33NO3S and a molecular weight of 427.61 g/mol. Its IUPAC name is 6-decyl-2-[2-(3-methylphenyl)ethoxy]thieno[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name6-decyl-2-[2-(3-methylphenyl)ethoxy]thieno[2,3-d][1,3]oxazin-4-one
PubChem CID90780968
Molecular FormulaC25H33NO3S
Molecular Weight427.61 g/mol
Exact Mass427.22
IUPAC Name6-decyl-2-[2-(3-methylphenyl)ethoxy]thieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCCCCc1cc2c(=O)oc(OCCc3cccc(C)c3)nc2s1
InChIInChI=1S/C25H33NO3S/c1-3-4-5-6-7-8-9-10-14-21-18-22-23(30-21)26-25(29-24(22)27)28-16-15-20-13-11-12-19(2)17-20/h11-13,17-18H,3-10,14-16H2,1-2H3
InChIKeyHCMBASJEMITEGR-UHFFFAOYSA-N
XLogP6.86
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 56.86
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-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
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
2-hexadecoxy-3,1-benzoxazin-4-one
CID 21360827
2-(4-methoxyanilino)-6-pentylthieno[2,3-d][1,3]oxazin-4-one
CID 69026444
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
ethane;1-methyl-3-pentylbenzene
CID 143267779
6-methyl-2-phenylmethoxy-3,1-benzoxazin-4-one
CID 10445679

Frequently Asked Questions

What is the IUPAC name of 6-decyl-2-[2-(3-methylphenyl)ethoxy]thieno[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 6-decyl-2-[2-(3-methylphenyl)ethoxy]thieno[2,3-d][1,3]oxazin-4-one (CID 90780968) is 6-decyl-2-[2-(3-methylphenyl)ethoxy]thieno[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 6-decyl-2-[2-(3-methylphenyl)ethoxy]thieno[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 6-decyl-2-[2-(3-methylphenyl)ethoxy]thieno[2,3-d][1,3]oxazin-4-one is CCCCCCCCCCc1cc2c(=O)oc(OCCc3cccc(C)c3)nc2s1.
What is the InChIKey of 6-decyl-2-[2-(3-methylphenyl)ethoxy]thieno[2,3-d][1,3]oxazin-4-one?
The InChIKey is HCMBASJEMITEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3S/c1-3-4-5-6-7-8-9-10-14-21-18-22-23(30-21)26-25(29-24(22)27)28-16-15-20-13-11-12-19(2)17-20/h11-13,17-18H,3-10,14-16H2,1-2H3.
What are the key properties of 6-decyl-2-[2-(3-methylphenyl)ethoxy]thieno[2,3-d][1,3]oxazin-4-one?
6-decyl-2-[2-(3-methylphenyl)ethoxy]thieno[2,3-d][1,3]oxazin-4-one has a molecular weight of 427.61 g/mol, XLogP of 6.86, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decyl-2-[2-(3-methylphenyl)ethoxy]thieno[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 90780968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).