6,6-dimethyl-N-(1-methylcyclohexyl)-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide

C19H27NO2S2 — CID 22120942

IUPAC6,6-dimethyl-N-(1-methylcyclohexyl)-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide
SMILESCSc1sc(C(=O)NC2(C)CCCCC2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C19H27NO2S2/c1-18(2)10-12-14(13(21)11-18)17(23-4)24-15(12)16(22)20-19(3)8-6-5-7-9-19/h5-11H2,1-4H3,(H,20,22)
InChIKeyKHXPVDRPACBBFW-UHFFFAOYSA-N
MW365.56 g/mol
LogP5.08
Rot. Bonds3

About 6,6-dimethyl-N-(1-methylcyclohexyl)-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide

6,6-dimethyl-N-(1-methylcyclohexyl)-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide (PubChem CID 22120942) has the molecular formula C19H27NO2S2 and a molecular weight of 365.56 g/mol. Its IUPAC name is 6,6-dimethyl-N-(1-methylcyclohexyl)-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound Name6,6-dimethyl-N-(1-methylcyclohexyl)-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide
PubChem CID22120942
Molecular FormulaC19H27NO2S2
Molecular Weight365.56 g/mol
Exact Mass365.15
IUPAC Name6,6-dimethyl-N-(1-methylcyclohexyl)-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide
SMILESCSc1sc(C(=O)NC2(C)CCCCC2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C19H27NO2S2/c1-18(2)10-12-14(13(21)11-18)17(23-4)24-15(12)16(22)20-19(3)8-6-5-7-9-19/h5-11H2,1-4H3,(H,20,22)
InChIKeyKHXPVDRPACBBFW-UHFFFAOYSA-N
XLogP5.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-N-(1-methylcyclohexyl)-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide?
The IUPAC name of 6,6-dimethyl-N-(1-methylcyclohexyl)-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide (CID 22120942) is 6,6-dimethyl-N-(1-methylcyclohexyl)-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for 6,6-dimethyl-N-(1-methylcyclohexyl)-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for 6,6-dimethyl-N-(1-methylcyclohexyl)-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide is CSc1sc(C(=O)NC2(C)CCCCC2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 6,6-dimethyl-N-(1-methylcyclohexyl)-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide?
The InChIKey is KHXPVDRPACBBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2S2/c1-18(2)10-12-14(13(21)11-18)17(23-4)24-15(12)16(22)20-19(3)8-6-5-7-9-19/h5-11H2,1-4H3,(H,20,22).
What are the key properties of 6,6-dimethyl-N-(1-methylcyclohexyl)-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide?
6,6-dimethyl-N-(1-methylcyclohexyl)-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide has a molecular weight of 365.56 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-N-(1-methylcyclohexyl)-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 22120942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).