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

C16H21NO3S2 — CID 15407427

IUPAC6,6-dimethyl-3-methylsulfanyl-1-(morpholine-4-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(C(=O)N2CCOCC2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H21NO3S2/c1-16(2)8-10-12(11(18)9-16)15(21-3)22-13(10)14(19)17-4-6-20-7-5-17/h4-9H2,1-3H3
InChIKeyVQRIVKZOLQSVHH-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.10
Rot. Bonds2

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

6,6-dimethyl-3-methylsulfanyl-1-(morpholine-4-carbonyl)-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 15407427) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 6,6-dimethyl-3-methylsulfanyl-1-(morpholine-4-carbonyl)-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-methylsulfanyl-1-(morpholine-4-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
PubChem CID15407427
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Name6,6-dimethyl-3-methylsulfanyl-1-(morpholine-4-carbonyl)-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(C(=O)N2CCOCC2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C16H21NO3S2/c1-16(2)8-10-12(11(18)9-16)15(21-3)22-13(10)14(19)17-4-6-20-7-5-17/h4-9H2,1-3H3
InChIKeyVQRIVKZOLQSVHH-UHFFFAOYSA-N
XLogP3.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-methylsulfanyl-1-(morpholine-4-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-3-methylsulfanyl-1-(morpholine-4-carbonyl)-5,7-dihydro-2-benzothiophen-4-one (CID 15407427) is 6,6-dimethyl-3-methylsulfanyl-1-(morpholine-4-carbonyl)-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-3-methylsulfanyl-1-(morpholine-4-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-3-methylsulfanyl-1-(morpholine-4-carbonyl)-5,7-dihydro-2-benzothiophen-4-one is CSc1sc(C(=O)N2CCOCC2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-3-methylsulfanyl-1-(morpholine-4-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is VQRIVKZOLQSVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S2/c1-16(2)8-10-12(11(18)9-16)15(21-3)22-13(10)14(19)17-4-6-20-7-5-17/h4-9H2,1-3H3.
What are the key properties of 6,6-dimethyl-3-methylsulfanyl-1-(morpholine-4-carbonyl)-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-3-methylsulfanyl-1-(morpholine-4-carbonyl)-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 339.48 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-methylsulfanyl-1-(morpholine-4-carbonyl)-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 15407427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).