N-cyclohexyl-N,6,6-trimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide

C19H27NO2S2 — CID 15407419

IUPACN-cyclohexyl-N,6,6-trimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide
SMILESCSc1sc(C(=O)N(C)C2CCCCC2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C19H27NO2S2/c1-19(2)10-13-15(14(21)11-19)18(23-4)24-16(13)17(22)20(3)12-8-6-5-7-9-12/h12H,5-11H2,1-4H3
InChIKeyKQDINOWZGIZATL-UHFFFAOYSA-N
MW365.56 g/mol
LogP5.03
Rot. Bonds3

About N-cyclohexyl-N,6,6-trimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide

N-cyclohexyl-N,6,6-trimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide (PubChem CID 15407419) has the molecular formula C19H27NO2S2 and a molecular weight of 365.56 g/mol. Its IUPAC name is N-cyclohexyl-N,6,6-trimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-N,6,6-trimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide
PubChem CID15407419
Molecular FormulaC19H27NO2S2
Molecular Weight365.56 g/mol
Exact Mass365.15
IUPAC NameN-cyclohexyl-N,6,6-trimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide
SMILESCSc1sc(C(=O)N(C)C2CCCCC2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C19H27NO2S2/c1-19(2)10-13-15(14(21)11-19)18(23-4)24-16(13)17(22)20(3)12-8-6-5-7-9-12/h12H,5-11H2,1-4H3
InChIKeyKQDINOWZGIZATL-UHFFFAOYSA-N
XLogP5.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N,6,6-trimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide?
The IUPAC name of N-cyclohexyl-N,6,6-trimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide (CID 15407419) is N-cyclohexyl-N,6,6-trimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-N,6,6-trimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for N-cyclohexyl-N,6,6-trimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide is CSc1sc(C(=O)N(C)C2CCCCC2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of N-cyclohexyl-N,6,6-trimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide?
The InChIKey is KQDINOWZGIZATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2S2/c1-19(2)10-13-15(14(21)11-19)18(23-4)24-16(13)17(22)20(3)12-8-6-5-7-9-12/h12H,5-11H2,1-4H3.
What are the key properties of N-cyclohexyl-N,6,6-trimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide?
N-cyclohexyl-N,6,6-trimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide has a molecular weight of 365.56 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N,6,6-trimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 15407419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).