3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid

C12H12N2O4S — CID 84615011

IUPAC3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid
SMILESCn1c(SCCC(=O)O)nc2cc3c(cc21)OCO3
InChIInChI=1S/C12H12N2O4S/c1-14-8-5-10-9(17-6-18-10)4-7(8)13-12(14)19-3-2-11(15)16/h4-5H,2-3,6H2,1H3,(H,15,16)
InChIKeyHNXCJMIDAMCOSA-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.87
Rot. Bonds4

About 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid

3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid (PubChem CID 84615011) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid
PubChem CID84615011
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid
SMILESCn1c(SCCC(=O)O)nc2cc3c(cc21)OCO3
InChIInChI=1S/C12H12N2O4S/c1-14-8-5-10-9(17-6-18-10)4-7(8)13-12(14)19-3-2-11(15)16/h4-5H,2-3,6H2,1H3,(H,15,16)
InChIKeyHNXCJMIDAMCOSA-UHFFFAOYSA-N
XLogP1.87
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanethioamide
CID 84617352
3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-1-ol
CID 84617351
2-[2-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]ethoxy]ethanamine
CID 84615016
2-methyl-1-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-2-amine
CID 84617348
5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid
CID 82150191
4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile
CID 84617164
N-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 23917161
4-(6-cyclobutyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butanoic acid
CID 82150052
2-(5-fluoro-1,6-dimethylbenzimidazol-2-yl)sulfanylacetic acid
CID 103592548
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277
2-methyl-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanoic acid
CID 82145526
2-(5-fluoro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 43661245

Frequently Asked Questions

What is the IUPAC name of 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid (CID 84615011) is 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid is Cn1c(SCCC(=O)O)nc2cc3c(cc21)OCO3.
What is the InChIKey of 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid?
The InChIKey is HNXCJMIDAMCOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-14-8-5-10-9(17-6-18-10)4-7(8)13-12(14)19-3-2-11(15)16/h4-5H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid?
3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid has a molecular weight of 280.31 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 84615011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).