N-cyclohexyl-N-[[2-ethyl-5-(4-fluorophenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide;ethane;methane;molecular hydrogen;propane

C37H52FNOS — CID 143520196

About N-cyclohexyl-N-[[2-ethyl-5-(4-fluorophenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide;ethane;methane;molecular hydrogen;propane

N-cyclohexyl-N-[[2-ethyl-5-(4-fluorophenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide;ethane;methane;molecular hydrogen;propane (PubChem CID 143520196) has the molecular formula C37H52FNOS and a molecular weight of 577.89 g/mol. Its IUPAC name is N-cyclohexyl-N-[[2-ethyl-5-(4-fluorophenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide;ethane;methane;molecular hydrogen;propane.

Molecular Properties

• Compound Name: N-cyclohexyl-N-[[2-ethyl-5-(4-fluorophenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide;ethane;methane;molecular hydrogen;propane
• PubChem CID: 143520196
• Molecular Formula: C37H52FNOS
• Molecular Weight: 577.89 g/mol
• Exact Mass: 577.38
• IUPAC Name: N-cyclohexyl-N-[[2-ethyl-5-(4-fluorophenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide;ethane;methane;molecular hydrogen;propane
• SMILES: C.CC.CCC.CCc1ccc(-c2ccc(F)cc2)cc1CN(C(=O)c1sc2ccccc2c1C)C1CCCCC1.[H][H]
• InChI: InChI=1S/C31H32FNOS.C3H8.C2H6.CH4.H2/c1-3-22-13-14-24(23-15-17-26(32)18-16-23)19-25(22)20-33(27-9-5-4-6-10-27)31(34)30-21(2)28-11-7-8-12-29(28)35-30;1-3-2;1-2;;/h7-8,11-19,27H,3-6,9-10,20H2,1-2H3;3H2,1-2H3;1-2H3;1H4;1H
• InChIKey: WMWUJTABKJFBTJ-UHFFFAOYSA-N
• XLogP: 11.88
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.89
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[[2-ethyl-5-(4-fluorophenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide;ethane;methane;molecular hydrogen;propane?

The IUPAC name of N-cyclohexyl-N-[[2-ethyl-5-(4-fluorophenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide;ethane;methane;molecular hydrogen;propane (CID 143520196) is N-cyclohexyl-N-[[2-ethyl-5-(4-fluorophenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide;ethane;methane;molecular hydrogen;propane.

What is the SMILES notation for N-cyclohexyl-N-[[2-ethyl-5-(4-fluorophenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide;ethane;methane;molecular hydrogen;propane?

The canonical SMILES for N-cyclohexyl-N-[[2-ethyl-5-(4-fluorophenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide;ethane;methane;molecular hydrogen;propane is C.CC.CCC.CCc1ccc(-c2ccc(F)cc2)cc1CN(C(=O)c1sc2ccccc2c1C)C1CCCCC1.[H][H].

What is the InChIKey of N-cyclohexyl-N-[[2-ethyl-5-(4-fluorophenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide;ethane;methane;molecular hydrogen;propane?

The InChIKey is WMWUJTABKJFBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FNOS.C3H8.C2H6.CH4.H2/c1-3-22-13-14-24(23-15-17-26(32)18-16-23)19-25(22)20-33(27-9-5-4-6-10-27)31(34)30-21(2)28-11-7-8-12-29(28)35-30;1-3-2;1-2;;/h7-8,11-19,27H,3-6,9-10,20H2,1-2H3;3H2,1-2H3;1-2H3;1H4;1H.

What are the key properties of N-cyclohexyl-N-[[2-ethyl-5-(4-fluorophenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide;ethane;methane;molecular hydrogen;propane?

N-cyclohexyl-N-[[2-ethyl-5-(4-fluorophenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide;ethane;methane;molecular hydrogen;propane has a molecular weight of 577.89 g/mol, XLogP of 11.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-[[2-ethyl-5-(4-fluorophenyl)phenyl]methyl]-3-methyl-1-benzothiophene-2-carboxamide;ethane;methane;molecular hydrogen;propane is sourced from PubChem (CID 143520196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).