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

C17H24N2O2S2 — CID 15407428

IUPAC6,6-dimethyl-1-(4-methylpiperazine-1-carbonyl)-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(C(=O)N2CCN(C)CC2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H24N2O2S2/c1-17(2)9-11-13(12(20)10-17)16(22-4)23-14(11)15(21)19-7-5-18(3)6-8-19/h5-10H2,1-4H3
InChIKeyKAAONVVYEDIASI-UHFFFAOYSA-N
MW352.53 g/mol
LogP3.01
Rot. Bonds2

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

6,6-dimethyl-1-(4-methylpiperazine-1-carbonyl)-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one (PubChem CID 15407428) has the molecular formula C17H24N2O2S2 and a molecular weight of 352.53 g/mol. Its IUPAC name is 6,6-dimethyl-1-(4-methylpiperazine-1-carbonyl)-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one.

Molecular Properties

Compound Name6,6-dimethyl-1-(4-methylpiperazine-1-carbonyl)-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
PubChem CID15407428
Molecular FormulaC17H24N2O2S2
Molecular Weight352.53 g/mol
Exact Mass352.13
IUPAC Name6,6-dimethyl-1-(4-methylpiperazine-1-carbonyl)-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
SMILESCSc1sc(C(=O)N2CCN(C)CC2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H24N2O2S2/c1-17(2)9-11-13(12(20)10-17)16(22-4)23-14(11)15(21)19-7-5-18(3)6-8-19/h5-10H2,1-4H3
InChIKeyKAAONVVYEDIASI-UHFFFAOYSA-N
XLogP3.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-(4-methylpiperazine-1-carbonyl)-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The IUPAC name of 6,6-dimethyl-1-(4-methylpiperazine-1-carbonyl)-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one (CID 15407428) is 6,6-dimethyl-1-(4-methylpiperazine-1-carbonyl)-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one.
What is the SMILES notation for 6,6-dimethyl-1-(4-methylpiperazine-1-carbonyl)-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The canonical SMILES for 6,6-dimethyl-1-(4-methylpiperazine-1-carbonyl)-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one is CSc1sc(C(=O)N2CCN(C)CC2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-1-(4-methylpiperazine-1-carbonyl)-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
The InChIKey is KAAONVVYEDIASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S2/c1-17(2)9-11-13(12(20)10-17)16(22-4)23-14(11)15(21)19-7-5-18(3)6-8-19/h5-10H2,1-4H3.
What are the key properties of 6,6-dimethyl-1-(4-methylpiperazine-1-carbonyl)-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one?
6,6-dimethyl-1-(4-methylpiperazine-1-carbonyl)-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one has a molecular weight of 352.53 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-(4-methylpiperazine-1-carbonyl)-3-methylsulfanyl-5,7-dihydro-2-benzothiophen-4-one is sourced from PubChem (CID 15407428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).