(5R)-5-ethyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C18H21NO2S — CID 7900011

IUPAC(5R)-5-ethyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@@H]1CCc2sc(C(=O)Nc3ccc(OC)cc3)cc2C1
InChIInChI=1S/C18H21NO2S/c1-3-12-4-9-16-13(10-12)11-17(22-16)18(20)19-14-5-7-15(21-2)8-6-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyVKVCFFAVSLDFAK-GFCCVEGCSA-N
MW315.44 g/mol
LogP4.52
Rot. Bonds4

About (5R)-5-ethyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5R)-5-ethyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 7900011) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is (5R)-5-ethyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5R)-5-ethyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID7900011
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name(5R)-5-ethyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@@H]1CCc2sc(C(=O)Nc3ccc(OC)cc3)cc2C1
InChIInChI=1S/C18H21NO2S/c1-3-12-4-9-16-13(10-12)11-17(22-16)18(20)19-14-5-7-15(21-2)8-6-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyVKVCFFAVSLDFAK-GFCCVEGCSA-N
XLogP4.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-N-(3-chloro-4-methylphenyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7900434
(5R)-5-ethyl-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7928343
[2-[2-(4-methoxybenzoyl)hydrazinyl]-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 41185556
5-ethyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42906010
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456
(5R)-N'-[3-(3,5-dimethoxyphenyl)propanoyl]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9091020
5-ethyl-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60630751
(5R)-5-ethyl-N-(2-ethyl-6-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7900231
5-ethyl-N-(5-ethyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115593720
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363483
(5S)-5-ethyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 135848835
(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-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5R)-5-ethyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 7900011) is (5R)-5-ethyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5R)-5-ethyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5R)-5-ethyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC[C@@H]1CCc2sc(C(=O)Nc3ccc(OC)cc3)cc2C1.
What is the InChIKey of (5R)-5-ethyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is VKVCFFAVSLDFAK-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-3-12-4-9-16-13(10-12)11-17(22-16)18(20)19-14-5-7-15(21-2)8-6-14/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,19,20)/t12-/m1/s1.
What are the key properties of (5R)-5-ethyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5R)-5-ethyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 315.44 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7900011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).