3-[(1,1-dioxothian-4-yl)methyl]-6-methoxy-1H-benzimidazol-2-one

C14H18N2O4S — CID 117207139

IUPAC3-[(1,1-dioxothian-4-yl)methyl]-6-methoxy-1H-benzimidazol-2-one
SMILESCOc1ccc2c(c1)[nH]c(=O)n2CC1CCS(=O)(=O)CC1
InChIInChI=1S/C14H18N2O4S/c1-20-11-2-3-13-12(8-11)15-14(17)16(13)9-10-4-6-21(18,19)7-5-10/h2-3,8,10H,4-7,9H2,1H3,(H,15,17)
InChIKeyAWHBPIDFKYGVEW-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.16
Rot. Bonds3

About 3-[(1,1-dioxothian-4-yl)methyl]-6-methoxy-1H-benzimidazol-2-one

3-[(1,1-dioxothian-4-yl)methyl]-6-methoxy-1H-benzimidazol-2-one (PubChem CID 117207139) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-4-yl)methyl]-6-methoxy-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(1,1-dioxothian-4-yl)methyl]-6-methoxy-1H-benzimidazol-2-one
PubChem CID117207139
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name3-[(1,1-dioxothian-4-yl)methyl]-6-methoxy-1H-benzimidazol-2-one
SMILESCOc1ccc2c(c1)[nH]c(=O)n2CC1CCS(=O)(=O)CC1
InChIInChI=1S/C14H18N2O4S/c1-20-11-2-3-13-12(8-11)15-14(17)16(13)9-10-4-6-21(18,19)7-5-10/h2-3,8,10H,4-7,9H2,1H3,(H,15,17)
InChIKeyAWHBPIDFKYGVEW-UHFFFAOYSA-N
XLogP1.16
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(1,1-dioxothian-4-yl)methyl]-6-methoxy-1H-benzimidazol-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

Related Compounds

3-[(1,1-dioxothian-4-yl)methyl]-6-methyl-1H-benzimidazol-2-one
CID 117207114
6-methoxy-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-benzimidazol-2-one
CID 117207108
2-(5-methoxy-2-oxo-3H-benzimidazol-1-yl)acetaldehyde
CID 83833187
3-[(1,1-dioxothian-4-yl)methyl]-7-methyl-1H-benzimidazol-2-one
CID 117206250
3-[(4-chlorophenyl)methyl]-6-methoxy-1H-benzimidazol-2-one
CID 117207544
3-[(3-hydroxyphenyl)methyl]-6-methoxy-1H-benzimidazol-2-one
CID 117207490
6-methoxy-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-benzimidazol-2-one
CID 18467672
3-(cyclopropylmethyl)-1H-benzimidazol-2-one
CID 57436030
3-[(1-ethylpiperidin-4-yl)methyl]-6-methyl-1H-benzimidazol-2-one
CID 117207118
5-methoxy-3-(oxan-2-ylmethyl)-1H-benzimidazol-2-one
CID 117208086
6-methoxy-3-(pyrrolidin-3-ylmethyl)-1H-quinazoline-2,4-dione
CID 117262552
6-methyl-3-[(1-methylpiperidin-3-yl)methyl]-1H-benzimidazol-2-one
CID 117207368

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-4-yl)methyl]-6-methoxy-1H-benzimidazol-2-one?
The IUPAC name of 3-[(1,1-dioxothian-4-yl)methyl]-6-methoxy-1H-benzimidazol-2-one (CID 117207139) is 3-[(1,1-dioxothian-4-yl)methyl]-6-methoxy-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)methyl]-6-methoxy-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(1,1-dioxothian-4-yl)methyl]-6-methoxy-1H-benzimidazol-2-one is COc1ccc2c(c1)[nH]c(=O)n2CC1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[(1,1-dioxothian-4-yl)methyl]-6-methoxy-1H-benzimidazol-2-one?
The InChIKey is AWHBPIDFKYGVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-20-11-2-3-13-12(8-11)15-14(17)16(13)9-10-4-6-21(18,19)7-5-10/h2-3,8,10H,4-7,9H2,1H3,(H,15,17).
What are the key properties of 3-[(1,1-dioxothian-4-yl)methyl]-6-methoxy-1H-benzimidazol-2-one?
3-[(1,1-dioxothian-4-yl)methyl]-6-methoxy-1H-benzimidazol-2-one has a molecular weight of 310.38 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-4-yl)methyl]-6-methoxy-1H-benzimidazol-2-one is sourced from PubChem (CID 117207139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).