(5R)-5-ethyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C18H20FNOS — CID 7935490

IUPAC(5R)-5-ethyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@@H]1CCc2sc(C(=O)NCc3ccc(F)cc3)cc2C1
InChIInChI=1S/C18H20FNOS/c1-2-12-5-8-16-14(9-12)10-17(22-16)18(21)20-11-13-3-6-15(19)7-4-13/h3-4,6-7,10,12H,2,5,8-9,11H2,1H3,(H,20,21)/t12-/m1/s1
InChIKeyJRVIITPZFDXZLM-GFCCVEGCSA-N
MW317.43 g/mol
LogP4.33
Rot. Bonds4

About (5R)-5-ethyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5R)-5-ethyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 7935490) has the molecular formula C18H20FNOS and a molecular weight of 317.43 g/mol. Its IUPAC name is (5R)-5-ethyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5R)-5-ethyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID7935490
Molecular FormulaC18H20FNOS
Molecular Weight317.43 g/mol
Exact Mass317.12
IUPAC Name(5R)-5-ethyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@@H]1CCc2sc(C(=O)NCc3ccc(F)cc3)cc2C1
InChIInChI=1S/C18H20FNOS/c1-2-12-5-8-16-14(9-12)10-17(22-16)18(21)20-11-13-3-6-15(19)7-4-13/h3-4,6-7,10,12H,2,5,8-9,11H2,1H3,(H,20,21)/t12-/m1/s1
InChIKeyJRVIITPZFDXZLM-GFCCVEGCSA-N
XLogP4.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5R)-5-ethyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

(5R)-N-[(4-fluorophenyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2549195
(5S)-5-ethyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 40618905
(5R)-5-ethyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 40618862
5-ethyl-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60630751
5-ethyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42906010
(5S)-5-ethyl-N-[2-(4-sulfamoylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 25496172
N-(2,3-dihydroxy-2-methylpropyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66168516
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456
5-ethyl-N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 104957341
5-ethyl-N-(4-hydroxy-2-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66107304
5-ethyl-N-[2-(2-ethylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42905744
(5S)-N-benzhydryl-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7930963

Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5R)-5-ethyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 7935490) is (5R)-5-ethyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5R)-5-ethyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5R)-5-ethyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC[C@@H]1CCc2sc(C(=O)NCc3ccc(F)cc3)cc2C1.
What is the InChIKey of (5R)-5-ethyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is JRVIITPZFDXZLM-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20FNOS/c1-2-12-5-8-16-14(9-12)10-17(22-16)18(21)20-11-13-3-6-15(19)7-4-13/h3-4,6-7,10,12H,2,5,8-9,11H2,1H3,(H,20,21)/t12-/m1/s1.
What are the key properties of (5R)-5-ethyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5R)-5-ethyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 317.43 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethyl-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7935490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).