5-deuterio-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione

C21H20N2O4S — CID 90325044

IUPAC5-deuterio-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione
SMILES[2H]C1(Cc2ccc(OCc3nc4ccc(OC)cc4n3C)cc2)SC(=O)CC1=O
InChIInChI=1S/C21H20N2O4S/c1-23-17-10-15(26-2)7-8-16(17)22-20(23)12-27-14-5-3-13(4-6-14)9-19-18(24)11-21(25)28-19/h3-8,10,19H,9,11-12H2,1-2H3/i19D
InChIKeyYYEDVHAFUOIDHX-YUIGOLOMSA-N
MW397.47 g/mol
LogP3.30
Rot. Bonds6

About 5-deuterio-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione

5-deuterio-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione (PubChem CID 90325044) has the molecular formula C21H20N2O4S and a molecular weight of 397.47 g/mol. Its IUPAC name is 5-deuterio-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione.

Molecular Properties

Compound Name5-deuterio-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione
PubChem CID90325044
Molecular FormulaC21H20N2O4S
Molecular Weight397.47 g/mol
Exact Mass397.12
IUPAC Name5-deuterio-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione
SMILES[2H]C1(Cc2ccc(OCc3nc4ccc(OC)cc4n3C)cc2)SC(=O)CC1=O
InChIInChI=1S/C21H20N2O4S/c1-23-17-10-15(26-2)7-8-16(17)22-20(23)12-27-14-5-3-13(4-6-14)9-19-18(24)11-21(25)28-19/h3-8,10,19H,9,11-12H2,1-2H3/i19D
InChIKeyYYEDVHAFUOIDHX-YUIGOLOMSA-N
XLogP3.30
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-deuterio-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione 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 5-deuterio-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione?
The IUPAC name of 5-deuterio-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione (CID 90325044) is 5-deuterio-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione.
What is the SMILES notation for 5-deuterio-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione?
The canonical SMILES for 5-deuterio-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione is [2H]C1(Cc2ccc(OCc3nc4ccc(OC)cc4n3C)cc2)SC(=O)CC1=O.
What is the InChIKey of 5-deuterio-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione?
The InChIKey is YYEDVHAFUOIDHX-YUIGOLOMSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-23-17-10-15(26-2)7-8-16(17)22-20(23)12-27-14-5-3-13(4-6-14)9-19-18(24)11-21(25)28-19/h3-8,10,19H,9,11-12H2,1-2H3/i19D.
What are the key properties of 5-deuterio-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione?
5-deuterio-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione has a molecular weight of 397.47 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-deuterio-5-[[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione is sourced from PubChem (CID 90325044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).