(3R,4R)-3-ethyl-4-[2-(3-methyl-2-phenylsulfanylimidazol-4-yl)-1,3-dithian-2-yl]oxolan-2-one

C20H24N2O2S3 — CID 11235503

IUPAC(3R,4R)-3-ethyl-4-[2-(3-methyl-2-phenylsulfanylimidazol-4-yl)-1,3-dithian-2-yl]oxolan-2-one
SMILESCC[C@H]1C(=O)OC[C@@H]1C1(c2cnc(Sc3ccccc3)n2C)SCCCS1
InChIInChI=1S/C20H24N2O2S3/c1-3-15-16(13-24-18(15)23)20(25-10-7-11-26-20)17-12-21-19(22(17)2)27-14-8-5-4-6-9-14/h4-6,8-9,12,15-16H,3,7,10-11,13H2,1-2H3/t15-,16+/m1/s1
InChIKeyFZFGRFHXXBVKKT-CVEARBPZSA-N
MW420.63 g/mol
LogP4.79
Rot. Bonds5

About (3R,4R)-3-ethyl-4-[2-(3-methyl-2-phenylsulfanylimidazol-4-yl)-1,3-dithian-2-yl]oxolan-2-one

(3R,4R)-3-ethyl-4-[2-(3-methyl-2-phenylsulfanylimidazol-4-yl)-1,3-dithian-2-yl]oxolan-2-one (PubChem CID 11235503) has the molecular formula C20H24N2O2S3 and a molecular weight of 420.63 g/mol. Its IUPAC name is (3R,4R)-3-ethyl-4-[2-(3-methyl-2-phenylsulfanylimidazol-4-yl)-1,3-dithian-2-yl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-ethyl-4-[2-(3-methyl-2-phenylsulfanylimidazol-4-yl)-1,3-dithian-2-yl]oxolan-2-one
PubChem CID11235503
Molecular FormulaC20H24N2O2S3
Molecular Weight420.63 g/mol
Exact Mass420.10
IUPAC Name(3R,4R)-3-ethyl-4-[2-(3-methyl-2-phenylsulfanylimidazol-4-yl)-1,3-dithian-2-yl]oxolan-2-one
SMILESCC[C@H]1C(=O)OC[C@@H]1C1(c2cnc(Sc3ccccc3)n2C)SCCCS1
InChIInChI=1S/C20H24N2O2S3/c1-3-15-16(13-24-18(15)23)20(25-10-7-11-26-20)17-12-21-19(22(17)2)27-14-8-5-4-6-9-14/h4-6,8-9,12,15-16H,3,7,10-11,13H2,1-2H3/t15-,16+/m1/s1
InChIKeyFZFGRFHXXBVKKT-CVEARBPZSA-N
XLogP4.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.63
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-3-ethyl-4-[2-(3-methyl-2-phenylsulfanylimidazol-4-yl)-1,3-dithian-2-yl]oxolan-2-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 (3R,4R)-3-ethyl-4-[2-(3-methyl-2-phenylsulfanylimidazol-4-yl)-1,3-dithian-2-yl]oxolan-2-one?
The IUPAC name of (3R,4R)-3-ethyl-4-[2-(3-methyl-2-phenylsulfanylimidazol-4-yl)-1,3-dithian-2-yl]oxolan-2-one (CID 11235503) is (3R,4R)-3-ethyl-4-[2-(3-methyl-2-phenylsulfanylimidazol-4-yl)-1,3-dithian-2-yl]oxolan-2-one.
What is the SMILES notation for (3R,4R)-3-ethyl-4-[2-(3-methyl-2-phenylsulfanylimidazol-4-yl)-1,3-dithian-2-yl]oxolan-2-one?
The canonical SMILES for (3R,4R)-3-ethyl-4-[2-(3-methyl-2-phenylsulfanylimidazol-4-yl)-1,3-dithian-2-yl]oxolan-2-one is CC[C@H]1C(=O)OC[C@@H]1C1(c2cnc(Sc3ccccc3)n2C)SCCCS1.
What is the InChIKey of (3R,4R)-3-ethyl-4-[2-(3-methyl-2-phenylsulfanylimidazol-4-yl)-1,3-dithian-2-yl]oxolan-2-one?
The InChIKey is FZFGRFHXXBVKKT-CVEARBPZSA-N. The full InChI is InChI=1S/C20H24N2O2S3/c1-3-15-16(13-24-18(15)23)20(25-10-7-11-26-20)17-12-21-19(22(17)2)27-14-8-5-4-6-9-14/h4-6,8-9,12,15-16H,3,7,10-11,13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (3R,4R)-3-ethyl-4-[2-(3-methyl-2-phenylsulfanylimidazol-4-yl)-1,3-dithian-2-yl]oxolan-2-one?
(3R,4R)-3-ethyl-4-[2-(3-methyl-2-phenylsulfanylimidazol-4-yl)-1,3-dithian-2-yl]oxolan-2-one has a molecular weight of 420.63 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-ethyl-4-[2-(3-methyl-2-phenylsulfanylimidazol-4-yl)-1,3-dithian-2-yl]oxolan-2-one is sourced from PubChem (CID 11235503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).