8-[2-(dimethylamino)ethylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one

C18H22N2OS2 — CID 22120368

IUPAC8-[2-(dimethylamino)ethylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCC1CC(=O)c2c(SCCN(C)C)ccc(-c3nccs3)c2C1
InChIInChI=1S/C18H22N2OS2/c1-12-10-14-13(18-19-6-8-23-18)4-5-16(17(14)15(21)11-12)22-9-7-20(2)3/h4-6,8,12H,7,9-11H2,1-3H3
InChIKeyRPTIBUGJZKIJGW-UHFFFAOYSA-N
MW346.52 g/mol
LogP4.23
Rot. Bonds5

About 8-[2-(dimethylamino)ethylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one

8-[2-(dimethylamino)ethylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 22120368) has the molecular formula C18H22N2OS2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 8-[2-(dimethylamino)ethylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name8-[2-(dimethylamino)ethylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID22120368
Molecular FormulaC18H22N2OS2
Molecular Weight346.52 g/mol
Exact Mass346.12
IUPAC Name8-[2-(dimethylamino)ethylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one
SMILESCC1CC(=O)c2c(SCCN(C)C)ccc(-c3nccs3)c2C1
InChIInChI=1S/C18H22N2OS2/c1-12-10-14-13(18-19-6-8-23-18)4-5-16(17(14)15(21)11-12)22-9-7-20(2)3/h4-6,8,12H,7,9-11H2,1-3H3
InChIKeyRPTIBUGJZKIJGW-UHFFFAOYSA-N
XLogP4.23
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[2-(dimethylamino)ethylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-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 8-[2-(dimethylamino)ethylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 8-[2-(dimethylamino)ethylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one (CID 22120368) is 8-[2-(dimethylamino)ethylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 8-[2-(dimethylamino)ethylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 8-[2-(dimethylamino)ethylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one is CC1CC(=O)c2c(SCCN(C)C)ccc(-c3nccs3)c2C1.
What is the InChIKey of 8-[2-(dimethylamino)ethylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is RPTIBUGJZKIJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS2/c1-12-10-14-13(18-19-6-8-23-18)4-5-16(17(14)15(21)11-12)22-9-7-20(2)3/h4-6,8,12H,7,9-11H2,1-3H3.
What are the key properties of 8-[2-(dimethylamino)ethylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one?
8-[2-(dimethylamino)ethylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 346.52 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(dimethylamino)ethylsulfanyl]-3-methyl-5-(1,3-thiazol-2-yl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 22120368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).