4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethyl-1-methyl-1,4-dihydroisoquinolin-3-one

C19H18N2O2S — CID 71720818

IUPAC4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethyl-1-methyl-1,4-dihydroisoquinolin-3-one
SMILESCCN1C(=O)C(Sc2nc3ccccc3o2)c2ccccc2C1C
InChIInChI=1S/C19H18N2O2S/c1-3-21-12(2)13-8-4-5-9-14(13)17(18(21)22)24-19-20-15-10-6-7-11-16(15)23-19/h4-12,17H,3H2,1-2H3
InChIKeyIGHXOUYHWYRADI-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.58
Rot. Bonds3

About 4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethyl-1-methyl-1,4-dihydroisoquinolin-3-one

4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethyl-1-methyl-1,4-dihydroisoquinolin-3-one (PubChem CID 71720818) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethyl-1-methyl-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethyl-1-methyl-1,4-dihydroisoquinolin-3-one
PubChem CID71720818
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethyl-1-methyl-1,4-dihydroisoquinolin-3-one
SMILESCCN1C(=O)C(Sc2nc3ccccc3o2)c2ccccc2C1C
InChIInChI=1S/C19H18N2O2S/c1-3-21-12(2)13-8-4-5-9-14(13)17(18(21)22)24-19-20-15-10-6-7-11-16(15)23-19/h4-12,17H,3H2,1-2H3
InChIKeyIGHXOUYHWYRADI-UHFFFAOYSA-N
XLogP4.58
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethyl-1-methyl-1,4-dihydroisoquinolin-3-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 4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethyl-1-methyl-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethyl-1-methyl-1,4-dihydroisoquinolin-3-one (CID 71720818) is 4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethyl-1-methyl-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethyl-1-methyl-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethyl-1-methyl-1,4-dihydroisoquinolin-3-one is CCN1C(=O)C(Sc2nc3ccccc3o2)c2ccccc2C1C.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethyl-1-methyl-1,4-dihydroisoquinolin-3-one?
The InChIKey is IGHXOUYHWYRADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-3-21-12(2)13-8-4-5-9-14(13)17(18(21)22)24-19-20-15-10-6-7-11-16(15)23-19/h4-12,17H,3H2,1-2H3.
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethyl-1-methyl-1,4-dihydroisoquinolin-3-one?
4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethyl-1-methyl-1,4-dihydroisoquinolin-3-one has a molecular weight of 338.43 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanyl)-2-ethyl-1-methyl-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71720818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).