methyl 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetate

C14H15NO3S2 — CID 2820773

IUPACmethyl 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1sc(C#N)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C14H15NO3S2/c1-14(2)4-8-10(6-15)20-13(12(8)9(16)5-14)19-7-11(17)18-3/h4-5,7H2,1-3H3
InChIKeyXKNDUTULBQWLBI-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.04
Rot. Bonds3

About methyl 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetate

methyl 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetate (PubChem CID 2820773) has the molecular formula C14H15NO3S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetate
PubChem CID2820773
Molecular FormulaC14H15NO3S2
Molecular Weight309.41 g/mol
Exact Mass309.05
IUPAC Namemethyl 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1sc(C#N)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C14H15NO3S2/c1-14(2)4-8-10(6-15)20-13(12(8)9(16)5-14)19-7-11(17)18-3/h4-5,7H2,1-3H3
InChIKeyXKNDUTULBQWLBI-UHFFFAOYSA-N
XLogP3.04
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetate (CID 2820773) is methyl 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetate is COC(=O)CSc1sc(C#N)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of methyl 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetate?
The InChIKey is XKNDUTULBQWLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S2/c1-14(2)4-8-10(6-15)20-13(12(8)9(16)5-14)19-7-11(17)18-3/h4-5,7H2,1-3H3.
What are the key properties of methyl 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetate?
methyl 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetate has a molecular weight of 309.41 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyano-5,5-dimethyl-7-oxo-4,6-dihydro-2-benzothiophen-1-yl)sulfanyl]acetate is sourced from PubChem (CID 2820773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).