6-dodecyl-2-nonylthieno[2,3-d][1,3]oxazin-4-one

C27H45NO2S — CID 59105955

IUPAC6-dodecyl-2-nonylthieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCCCCCCc1cc2c(=O)oc(CCCCCCCCC)nc2s1
InChIInChI=1S/C27H45NO2S/c1-3-5-7-9-11-12-13-15-16-18-20-23-22-24-26(31-23)28-25(30-27(24)29)21-19-17-14-10-8-6-4-2/h22H,3-21H2,1-2H3
InChIKeyDVOMYKDSNSMSDR-UHFFFAOYSA-N
MW447.73 g/mol
LogP9.01
Rot. Bonds19

About 6-dodecyl-2-nonylthieno[2,3-d][1,3]oxazin-4-one

6-dodecyl-2-nonylthieno[2,3-d][1,3]oxazin-4-one (PubChem CID 59105955) has the molecular formula C27H45NO2S and a molecular weight of 447.73 g/mol. Its IUPAC name is 6-dodecyl-2-nonylthieno[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name6-dodecyl-2-nonylthieno[2,3-d][1,3]oxazin-4-one
PubChem CID59105955
Molecular FormulaC27H45NO2S
Molecular Weight447.73 g/mol
Exact Mass447.32
IUPAC Name6-dodecyl-2-nonylthieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCCCCCCc1cc2c(=O)oc(CCCCCCCCC)nc2s1
InChIInChI=1S/C27H45NO2S/c1-3-5-7-9-11-12-13-15-16-18-20-23-22-24-26(31-23)28-25(30-27(24)29)21-19-17-14-10-8-6-4-2/h22H,3-21H2,1-2H3
InChIKeyDVOMYKDSNSMSDR-UHFFFAOYSA-N
XLogP9.01
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.73
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-dodecyl-2-nonylthieno[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 6-dodecyl-2-nonylthieno[2,3-d][1,3]oxazin-4-one (CID 59105955) is 6-dodecyl-2-nonylthieno[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 6-dodecyl-2-nonylthieno[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 6-dodecyl-2-nonylthieno[2,3-d][1,3]oxazin-4-one is CCCCCCCCCCCCc1cc2c(=O)oc(CCCCCCCCC)nc2s1.
What is the InChIKey of 6-dodecyl-2-nonylthieno[2,3-d][1,3]oxazin-4-one?
The InChIKey is DVOMYKDSNSMSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO2S/c1-3-5-7-9-11-12-13-15-16-18-20-23-22-24-26(31-23)28-25(30-27(24)29)21-19-17-14-10-8-6-4-2/h22H,3-21H2,1-2H3.
What are the key properties of 6-dodecyl-2-nonylthieno[2,3-d][1,3]oxazin-4-one?
6-dodecyl-2-nonylthieno[2,3-d][1,3]oxazin-4-one has a molecular weight of 447.73 g/mol, XLogP of 9.01, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dodecyl-2-nonylthieno[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 59105955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).