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

C20H31NO3S — CID 21030703

IUPAC2-hexoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCCc1cc2c(=O)oc(OCCCCCC)nc2s1
InChIInChI=1S/C20H31NO3S/c1-3-5-7-9-10-11-13-16-15-17-18(25-16)21-20(24-19(17)22)23-14-12-8-6-4-2/h15H,3-14H2,1-2H3
InChIKeyODSGVODUNJLSFY-UHFFFAOYSA-N
MW365.54 g/mol
LogP6.11
Rot. Bonds13

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

2-hexoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one (PubChem CID 21030703) has the molecular formula C20H31NO3S and a molecular weight of 365.54 g/mol. Its IUPAC name is 2-hexoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name2-hexoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one
PubChem CID21030703
Molecular FormulaC20H31NO3S
Molecular Weight365.54 g/mol
Exact Mass365.20
IUPAC Name2-hexoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCCc1cc2c(=O)oc(OCCCCCC)nc2s1
InChIInChI=1S/C20H31NO3S/c1-3-5-7-9-10-11-13-16-15-17-18(25-16)21-20(24-19(17)22)23-14-12-8-6-4-2/h15H,3-14H2,1-2H3
InChIKeyODSGVODUNJLSFY-UHFFFAOYSA-N
XLogP6.11
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.54
LogP ≤ 56.11
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
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-hexoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 2-hexoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one (CID 21030703) is 2-hexoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 2-hexoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 2-hexoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one is CCCCCCCCc1cc2c(=O)oc(OCCCCCC)nc2s1.
What is the InChIKey of 2-hexoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one?
The InChIKey is ODSGVODUNJLSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3S/c1-3-5-7-9-10-11-13-16-15-17-18(25-16)21-20(24-19(17)22)23-14-12-8-6-4-2/h15H,3-14H2,1-2H3.
What are the key properties of 2-hexoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one?
2-hexoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one has a molecular weight of 365.54 g/mol, XLogP of 6.11, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 21030703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).