2-[(4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl)methoxy]ethyl acetate

C14H20N2O4S — CID 10018407

IUPAC2-[(4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl)methoxy]ethyl acetate
SMILESCSc1nc(=O)n(COCCOC(C)=O)c2c1CCCC2
InChIInChI=1S/C14H20N2O4S/c1-10(17)20-8-7-19-9-16-12-6-4-3-5-11(12)13(21-2)15-14(16)18/h3-9H2,1-2H3
InChIKeyVTNDLALSXYNFKD-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.38
Rot. Bonds6

About 2-[(4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl)methoxy]ethyl acetate

2-[(4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl)methoxy]ethyl acetate (PubChem CID 10018407) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[(4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl)methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[(4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl)methoxy]ethyl acetate
PubChem CID10018407
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-[(4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl)methoxy]ethyl acetate
SMILESCSc1nc(=O)n(COCCOC(C)=O)c2c1CCCC2
InChIInChI=1S/C14H20N2O4S/c1-10(17)20-8-7-19-9-16-12-6-4-3-5-11(12)13(21-2)15-14(16)18/h3-9H2,1-2H3
InChIKeyVTNDLALSXYNFKD-UHFFFAOYSA-N
XLogP1.38
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.38
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl)methoxy]ethyl acetate?
The IUPAC name of 2-[(4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl)methoxy]ethyl acetate (CID 10018407) is 2-[(4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl)methoxy]ethyl acetate.
What is the SMILES notation for 2-[(4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl)methoxy]ethyl acetate?
The canonical SMILES for 2-[(4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl)methoxy]ethyl acetate is CSc1nc(=O)n(COCCOC(C)=O)c2c1CCCC2.
What is the InChIKey of 2-[(4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl)methoxy]ethyl acetate?
The InChIKey is VTNDLALSXYNFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10(17)20-8-7-19-9-16-12-6-4-3-5-11(12)13(21-2)15-14(16)18/h3-9H2,1-2H3.
What are the key properties of 2-[(4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl)methoxy]ethyl acetate?
2-[(4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl)methoxy]ethyl acetate has a molecular weight of 312.39 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanyl-2-oxo-5,6,7,8-tetrahydroquinazolin-1-yl)methoxy]ethyl acetate is sourced from PubChem (CID 10018407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).