2-(12-phenyldodecylamino)thieno[2,3-d][1,3]oxazin-4-one

C24H32N2O2S — CID 10295183

IUPAC2-(12-phenyldodecylamino)thieno[2,3-d][1,3]oxazin-4-one
SMILESO=c1oc(NCCCCCCCCCCCCc2ccccc2)nc2sccc12
InChIInChI=1S/C24H32N2O2S/c27-23-21-17-19-29-22(21)26-24(28-23)25-18-13-8-6-4-2-1-3-5-7-10-14-20-15-11-9-12-16-20/h9,11-12,15-17,19H,1-8,10,13-14,18H2,(H,25,26)
InChIKeyTVLZGGKACRTEJH-UHFFFAOYSA-N
MW412.60 g/mol
LogP6.81
Rot. Bonds14

About 2-(12-phenyldodecylamino)thieno[2,3-d][1,3]oxazin-4-one

2-(12-phenyldodecylamino)thieno[2,3-d][1,3]oxazin-4-one (PubChem CID 10295183) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is 2-(12-phenyldodecylamino)thieno[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name2-(12-phenyldodecylamino)thieno[2,3-d][1,3]oxazin-4-one
PubChem CID10295183
Molecular FormulaC24H32N2O2S
Molecular Weight412.60 g/mol
Exact Mass412.22
IUPAC Name2-(12-phenyldodecylamino)thieno[2,3-d][1,3]oxazin-4-one
SMILESO=c1oc(NCCCCCCCCCCCCc2ccccc2)nc2sccc12
InChIInChI=1S/C24H32N2O2S/c27-23-21-17-19-29-22(21)26-24(28-23)25-18-13-8-6-4-2-1-3-5-7-10-14-20-15-11-9-12-16-20/h9,11-12,15-17,19H,1-8,10,13-14,18H2,(H,25,26)
InChIKeyTVLZGGKACRTEJH-UHFFFAOYSA-N
XLogP6.81
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(12-phenyldodecylamino)thieno[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 2-(12-phenyldodecylamino)thieno[2,3-d][1,3]oxazin-4-one (CID 10295183) is 2-(12-phenyldodecylamino)thieno[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 2-(12-phenyldodecylamino)thieno[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 2-(12-phenyldodecylamino)thieno[2,3-d][1,3]oxazin-4-one is O=c1oc(NCCCCCCCCCCCCc2ccccc2)nc2sccc12.
What is the InChIKey of 2-(12-phenyldodecylamino)thieno[2,3-d][1,3]oxazin-4-one?
The InChIKey is TVLZGGKACRTEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2S/c27-23-21-17-19-29-22(21)26-24(28-23)25-18-13-8-6-4-2-1-3-5-7-10-14-20-15-11-9-12-16-20/h9,11-12,15-17,19H,1-8,10,13-14,18H2,(H,25,26).
What are the key properties of 2-(12-phenyldodecylamino)thieno[2,3-d][1,3]oxazin-4-one?
2-(12-phenyldodecylamino)thieno[2,3-d][1,3]oxazin-4-one has a molecular weight of 412.60 g/mol, XLogP of 6.81, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-phenyldodecylamino)thieno[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 10295183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).