2-dodecylsulfanyl-6-methylthieno[2,3-d][1,3]oxazin-4-one

C19H29NO2S2 — CID 10177024

IUPAC2-dodecylsulfanyl-6-methylthieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCCCCCCSc1nc2sc(C)cc2c(=O)o1
InChIInChI=1S/C19H29NO2S2/c1-3-4-5-6-7-8-9-10-11-12-13-23-19-20-17-16(18(21)22-19)14-15(2)24-17/h14H,3-13H2,1-2H3
InChIKeyOZQKLHPMMKMULG-UHFFFAOYSA-N
MW367.58 g/mol
LogP6.57
Rot. Bonds12

About 2-dodecylsulfanyl-6-methylthieno[2,3-d][1,3]oxazin-4-one

2-dodecylsulfanyl-6-methylthieno[2,3-d][1,3]oxazin-4-one (PubChem CID 10177024) has the molecular formula C19H29NO2S2 and a molecular weight of 367.58 g/mol. Its IUPAC name is 2-dodecylsulfanyl-6-methylthieno[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name2-dodecylsulfanyl-6-methylthieno[2,3-d][1,3]oxazin-4-one
PubChem CID10177024
Molecular FormulaC19H29NO2S2
Molecular Weight367.58 g/mol
Exact Mass367.16
IUPAC Name2-dodecylsulfanyl-6-methylthieno[2,3-d][1,3]oxazin-4-one
SMILESCCCCCCCCCCCCSc1nc2sc(C)cc2c(=O)o1
InChIInChI=1S/C19H29NO2S2/c1-3-4-5-6-7-8-9-10-11-12-13-23-19-20-17-16(18(21)22-19)14-15(2)24-17/h14H,3-13H2,1-2H3
InChIKeyOZQKLHPMMKMULG-UHFFFAOYSA-N
XLogP6.57
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-dodecylsulfanyl-6-methylthieno[2,3-d][1,3]oxazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-dodecylsulfanyl-6-methylthieno[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 2-dodecylsulfanyl-6-methylthieno[2,3-d][1,3]oxazin-4-one (CID 10177024) is 2-dodecylsulfanyl-6-methylthieno[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 2-dodecylsulfanyl-6-methylthieno[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 2-dodecylsulfanyl-6-methylthieno[2,3-d][1,3]oxazin-4-one is CCCCCCCCCCCCSc1nc2sc(C)cc2c(=O)o1.
What is the InChIKey of 2-dodecylsulfanyl-6-methylthieno[2,3-d][1,3]oxazin-4-one?
The InChIKey is OZQKLHPMMKMULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2S2/c1-3-4-5-6-7-8-9-10-11-12-13-23-19-20-17-16(18(21)22-19)14-15(2)24-17/h14H,3-13H2,1-2H3.
What are the key properties of 2-dodecylsulfanyl-6-methylthieno[2,3-d][1,3]oxazin-4-one?
2-dodecylsulfanyl-6-methylthieno[2,3-d][1,3]oxazin-4-one has a molecular weight of 367.58 g/mol, XLogP of 6.57, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecylsulfanyl-6-methylthieno[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 10177024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).