6,6-dimethyl-3-methylsulfanyl-1-(1-methylsulfonylpyrazol-3-yl)-5,7-dihydro-2-benzothiophen-4-one

C15H18N2O3S3 — CID 21184517

IUPAC6,6-dimethyl-3-methylsulfanyl-1-(1-methylsulfonylpyrazol-3-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(-c2ccn(S(C)(=O)=O)n2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C15H18N2O3S3/c1-15(2)7-9-12(11(18)8-15)14(21-3)22-13(9)10-5-6-17(16-10)23(4,19)20/h5-6H,7-8H2,1-4H3
InChIKeyMBJSUMBHXGICNA-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.30
Rot. Bonds3

About 6,6-dimethyl-3-methylsulfanyl-1-(1-methylsulfonylpyrazol-3-yl)-5,7-dihydro-2-benzothiophen-4-one

6,6-dimethyl-3-methylsulfanyl-1-(1-methylsulfonylpyrazol-3-yl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 21184517) has the molecular formula C15H18N2O3S3 and a molecular weight of 370.52 g/mol. Its IUPAC name is 6,6-dimethyl-3-methylsulfanyl-1-(1-methylsulfonylpyrazol-3-yl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-methylsulfanyl-1-(1-methylsulfonylpyrazol-3-yl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID21184517
Molecular FormulaC15H18N2O3S3
Molecular Weight370.52 g/mol
Exact Mass370.05
IUPAC Name6,6-dimethyl-3-methylsulfanyl-1-(1-methylsulfonylpyrazol-3-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(-c2ccn(S(C)(=O)=O)n2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C15H18N2O3S3/c1-15(2)7-9-12(11(18)8-15)14(21-3)22-13(9)10-5-6-17(16-10)23(4,19)20/h5-6H,7-8H2,1-4H3
InChIKeyMBJSUMBHXGICNA-UHFFFAOYSA-N
XLogP3.30
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-methylsulfanyl-1-(1-methylsulfonylpyrazol-3-yl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-3-methylsulfanyl-1-(1-methylsulfonylpyrazol-3-yl)-5,7-dihydro-2-benzothiophen-4-one (CID 21184517) is 6,6-dimethyl-3-methylsulfanyl-1-(1-methylsulfonylpyrazol-3-yl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-3-methylsulfanyl-1-(1-methylsulfonylpyrazol-3-yl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-3-methylsulfanyl-1-(1-methylsulfonylpyrazol-3-yl)-5,7-dihydro-2-benzothiophen-4-one is CSc1sc(-c2ccn(S(C)(=O)=O)n2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-methylsulfanyl-1-(1-methylsulfonylpyrazol-3-yl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is MBJSUMBHXGICNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S3/c1-15(2)7-9-12(11(18)8-15)14(21-3)22-13(9)10-5-6-17(16-10)23(4,19)20/h5-6H,7-8H2,1-4H3.
What are the key properties of 6,6-dimethyl-3-methylsulfanyl-1-(1-methylsulfonylpyrazol-3-yl)-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-3-methylsulfanyl-1-(1-methylsulfonylpyrazol-3-yl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 370.52 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-methylsulfanyl-1-(1-methylsulfonylpyrazol-3-yl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 21184517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).