octyl 5-methyl-2-(2-methylpropoxy)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylate

C20H29NO5S — CID 21030804

IUPACoctyl 5-methyl-2-(2-methylpropoxy)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylate
SMILESCCCCCCCCOC(=O)c1sc2nc(OCC(C)C)oc(=O)c2c1C
InChIInChI=1S/C20H29NO5S/c1-5-6-7-8-9-10-11-24-19(23)16-14(4)15-17(27-16)21-20(26-18(15)22)25-12-13(2)3/h13H,5-12H2,1-4H3
InChIKeyYJSSNCLJNXBSKQ-UHFFFAOYSA-N
MW395.52 g/mol
LogP5.11
Rot. Bonds11

About octyl 5-methyl-2-(2-methylpropoxy)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylate

octyl 5-methyl-2-(2-methylpropoxy)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylate (PubChem CID 21030804) has the molecular formula C20H29NO5S and a molecular weight of 395.52 g/mol. Its IUPAC name is octyl 5-methyl-2-(2-methylpropoxy)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylate.

Molecular Properties

Compound Nameoctyl 5-methyl-2-(2-methylpropoxy)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylate
PubChem CID21030804
Molecular FormulaC20H29NO5S
Molecular Weight395.52 g/mol
Exact Mass395.18
IUPAC Nameoctyl 5-methyl-2-(2-methylpropoxy)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylate
SMILESCCCCCCCCOC(=O)c1sc2nc(OCC(C)C)oc(=O)c2c1C
InChIInChI=1S/C20H29NO5S/c1-5-6-7-8-9-10-11-24-19(23)16-14(4)15-17(27-16)21-20(26-18(15)22)25-12-13(2)3/h13H,5-12H2,1-4H3
InChIKeyYJSSNCLJNXBSKQ-UHFFFAOYSA-N
XLogP5.11
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-octoxy-N-octyl-4-oxothieno[2,3-d][1,3]oxazine-6-carboxamide
CID 21030738
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
butyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 112724737
propyl 2-chloro-5-methyl-4-(2-methylpropylamino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 82066547
5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate
CID 118186346
2-methylpropyl 4-(4-butoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998767
6-O-(2-methylpropyl) 2-O-undecyl pyridine-2,6-dicarboxylate
CID 91725058
6-hexyl-2-octoxythieno[2,3-d][1,3]oxazin-4-one
CID 10215668
2-octoxy-6-octylthieno[2,3-d][1,3]oxazin-4-one
CID 10172881
4-O-(2-methylpropyl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91735835
1-O-hexyl 4-O-(2-methylpropyl) benzene-1,4-dicarboxylate
CID 91737049

Frequently Asked Questions

What is the IUPAC name of octyl 5-methyl-2-(2-methylpropoxy)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylate?
The IUPAC name of octyl 5-methyl-2-(2-methylpropoxy)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylate (CID 21030804) is octyl 5-methyl-2-(2-methylpropoxy)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylate.
What is the SMILES notation for octyl 5-methyl-2-(2-methylpropoxy)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylate?
The canonical SMILES for octyl 5-methyl-2-(2-methylpropoxy)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylate is CCCCCCCCOC(=O)c1sc2nc(OCC(C)C)oc(=O)c2c1C.
What is the InChIKey of octyl 5-methyl-2-(2-methylpropoxy)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylate?
The InChIKey is YJSSNCLJNXBSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5S/c1-5-6-7-8-9-10-11-24-19(23)16-14(4)15-17(27-16)21-20(26-18(15)22)25-12-13(2)3/h13H,5-12H2,1-4H3.
What are the key properties of octyl 5-methyl-2-(2-methylpropoxy)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylate?
octyl 5-methyl-2-(2-methylpropoxy)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylate has a molecular weight of 395.52 g/mol, XLogP of 5.11, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 5-methyl-2-(2-methylpropoxy)-4-oxothieno[2,3-d][1,3]oxazine-6-carboxylate is sourced from PubChem (CID 21030804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).