2,2-dimethyl-5-(3-phenyl-1-benzothiophen-2-yl)-1,3-dioxolan-4-one

C19H16O3S — CID 123469979

IUPAC2,2-dimethyl-5-(3-phenyl-1-benzothiophen-2-yl)-1,3-dioxolan-4-one
SMILESCC1(C)OC(=O)C(c2sc3ccccc3c2-c2ccccc2)O1
InChIInChI=1S/C19H16O3S/c1-19(2)21-16(18(20)22-19)17-15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)23-17/h3-11,16H,1-2H3
InChIKeyNAOXPMJGDGQBEZ-UHFFFAOYSA-N
MW324.40 g/mol
LogP4.92
Rot. Bonds2

About 2,2-dimethyl-5-(3-phenyl-1-benzothiophen-2-yl)-1,3-dioxolan-4-one

2,2-dimethyl-5-(3-phenyl-1-benzothiophen-2-yl)-1,3-dioxolan-4-one (PubChem CID 123469979) has the molecular formula C19H16O3S and a molecular weight of 324.40 g/mol. Its IUPAC name is 2,2-dimethyl-5-(3-phenyl-1-benzothiophen-2-yl)-1,3-dioxolan-4-one.

Molecular Properties

Compound Name2,2-dimethyl-5-(3-phenyl-1-benzothiophen-2-yl)-1,3-dioxolan-4-one
PubChem CID123469979
Molecular FormulaC19H16O3S
Molecular Weight324.40 g/mol
Exact Mass324.08
IUPAC Name2,2-dimethyl-5-(3-phenyl-1-benzothiophen-2-yl)-1,3-dioxolan-4-one
SMILESCC1(C)OC(=O)C(c2sc3ccccc3c2-c2ccccc2)O1
InChIInChI=1S/C19H16O3S/c1-19(2)21-16(18(20)22-19)17-15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)23-17/h3-11,16H,1-2H3
InChIKeyNAOXPMJGDGQBEZ-UHFFFAOYSA-N
XLogP4.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-5-(3-phenyl-1-benzothiophen-2-yl)-1,3-dioxolan-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 2,2-dimethyl-5-(3-phenyl-1-benzothiophen-2-yl)-1,3-dioxolan-4-one?
The IUPAC name of 2,2-dimethyl-5-(3-phenyl-1-benzothiophen-2-yl)-1,3-dioxolan-4-one (CID 123469979) is 2,2-dimethyl-5-(3-phenyl-1-benzothiophen-2-yl)-1,3-dioxolan-4-one.
What is the SMILES notation for 2,2-dimethyl-5-(3-phenyl-1-benzothiophen-2-yl)-1,3-dioxolan-4-one?
The canonical SMILES for 2,2-dimethyl-5-(3-phenyl-1-benzothiophen-2-yl)-1,3-dioxolan-4-one is CC1(C)OC(=O)C(c2sc3ccccc3c2-c2ccccc2)O1.
What is the InChIKey of 2,2-dimethyl-5-(3-phenyl-1-benzothiophen-2-yl)-1,3-dioxolan-4-one?
The InChIKey is NAOXPMJGDGQBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3S/c1-19(2)21-16(18(20)22-19)17-15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)23-17/h3-11,16H,1-2H3.
What are the key properties of 2,2-dimethyl-5-(3-phenyl-1-benzothiophen-2-yl)-1,3-dioxolan-4-one?
2,2-dimethyl-5-(3-phenyl-1-benzothiophen-2-yl)-1,3-dioxolan-4-one has a molecular weight of 324.40 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(3-phenyl-1-benzothiophen-2-yl)-1,3-dioxolan-4-one is sourced from PubChem (CID 123469979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).