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

C14H16N2OS2 — CID 2820108

IUPAC6,6-dimethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(-c2ccn[nH]2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C14H16N2OS2/c1-14(2)6-8-11(10(17)7-14)13(18-3)19-12(8)9-4-5-15-16-9/h4-5H,6-7H2,1-3H3,(H,15,16)
InChIKeyYMIKAQYPFQWUEM-UHFFFAOYSA-N
MW292.43 g/mol
LogP4.02
Rot. Bonds2

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

6,6-dimethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 2820108) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 6,6-dimethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID2820108
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name6,6-dimethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(-c2ccn[nH]2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C14H16N2OS2/c1-14(2)6-8-11(10(17)7-14)13(18-3)19-12(8)9-4-5-15-16-9/h4-5H,6-7H2,1-3H3,(H,15,16)
InChIKeyYMIKAQYPFQWUEM-UHFFFAOYSA-N
XLogP4.02
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one (CID 2820108) is 6,6-dimethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is CSc1sc(-c2ccn[nH]2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is YMIKAQYPFQWUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS2/c1-14(2)6-8-11(10(17)7-14)13(18-3)19-12(8)9-4-5-15-16-9/h4-5H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 6,6-dimethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 292.43 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-methylsulfanyl-1-(1H-pyrazol-5-yl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 2820108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).