6,6-dimethyl-3-methylsulfanyl-1-pyridin-3-yl-5,7-dihydro-2-benzothiophen-4-one

C16H17NOS2 — CID 11001176

IUPAC6,6-dimethyl-3-methylsulfanyl-1-pyridin-3-yl-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(-c2cccnc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H17NOS2/c1-16(2)7-11-13(12(18)8-16)15(19-3)20-14(11)10-5-4-6-17-9-10/h4-6,9H,7-8H2,1-3H3
InChIKeyIYEJMUDDGFBLEF-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.69
Rot. Bonds2

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

6,6-dimethyl-3-methylsulfanyl-1-pyridin-3-yl-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 11001176) has the molecular formula C16H17NOS2 and a molecular weight of 303.45 g/mol. Its IUPAC name is 6,6-dimethyl-3-methylsulfanyl-1-pyridin-3-yl-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-methylsulfanyl-1-pyridin-3-yl-5,7-dihydro-2-benzothiophen-4-one
PubChem CID11001176
Molecular FormulaC16H17NOS2
Molecular Weight303.45 g/mol
Exact Mass303.08
IUPAC Name6,6-dimethyl-3-methylsulfanyl-1-pyridin-3-yl-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(-c2cccnc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H17NOS2/c1-16(2)7-11-13(12(18)8-16)15(19-3)20-14(11)10-5-4-6-17-9-10/h4-6,9H,7-8H2,1-3H3
InChIKeyIYEJMUDDGFBLEF-UHFFFAOYSA-N
XLogP4.69
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-methylsulfanyl-1-pyridin-3-yl-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-3-methylsulfanyl-1-pyridin-3-yl-5,7-dihydro-2-benzothiophen-4-one (CID 11001176) is 6,6-dimethyl-3-methylsulfanyl-1-pyridin-3-yl-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-3-methylsulfanyl-1-pyridin-3-yl-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-3-methylsulfanyl-1-pyridin-3-yl-5,7-dihydro-2-benzothiophen-4-one is CSc1sc(-c2cccnc2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-methylsulfanyl-1-pyridin-3-yl-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is IYEJMUDDGFBLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS2/c1-16(2)7-11-13(12(18)8-16)15(19-3)20-14(11)10-5-4-6-17-9-10/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-methylsulfanyl-1-pyridin-3-yl-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-3-methylsulfanyl-1-pyridin-3-yl-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 303.45 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-methylsulfanyl-1-pyridin-3-yl-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 11001176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).