N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide

C21H24N2O2S — CID 40636738

IUPACN-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide
SMILESCC[C@H]1CCc2c(sc(NC(=O)COc3ccc(C)cc3C)c2C#N)C1
InChIInChI=1S/C21H24N2O2S/c1-4-15-6-7-16-17(11-22)21(26-19(16)10-15)23-20(24)12-25-18-8-5-13(2)9-14(18)3/h5,8-9,15H,4,6-7,10,12H2,1-3H3,(H,23,24)/t15-/m0/s1
InChIKeyVDQWVAXLNITAJF-HNNXBMFYSA-N
MW368.50 g/mol
LogP4.77
Rot. Bonds5

About N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide

N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide (PubChem CID 40636738) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide
PubChem CID40636738
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC NameN-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide
SMILESCC[C@H]1CCc2c(sc(NC(=O)COc3ccc(C)cc3C)c2C#N)C1
InChIInChI=1S/C21H24N2O2S/c1-4-15-6-7-16-17(11-22)21(26-19(16)10-15)23-20(24)12-25-18-8-5-13(2)9-14(18)3/h5,8-9,15H,4,6-7,10,12H2,1-3H3,(H,23,24)/t15-/m0/s1
InChIKeyVDQWVAXLNITAJF-HNNXBMFYSA-N
XLogP4.77
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide with MolForge

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Related Compounds

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide
CID 1185978
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
CID 3769509
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,4-dimethoxybenzamide
CID 4161377
2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide
CID 3548413
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19643911
N-[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 40584723
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8560409
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-cyclopentylpropanamide
CID 4626635
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,6-dimethoxybenzamide
CID 5211683
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 1038500
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8534975
2-(2-bromo-4,6-dimethylphenoxy)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 2198256

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide?
The IUPAC name of N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide (CID 40636738) is N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide?
The canonical SMILES for N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide is CC[C@H]1CCc2c(sc(NC(=O)COc3ccc(C)cc3C)c2C#N)C1.
What is the InChIKey of N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide?
The InChIKey is VDQWVAXLNITAJF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-4-15-6-7-16-17(11-22)21(26-19(16)10-15)23-20(24)12-25-18-8-5-13(2)9-14(18)3/h5,8-9,15H,4,6-7,10,12H2,1-3H3,(H,23,24)/t15-/m0/s1.
What are the key properties of N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide?
N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide has a molecular weight of 368.50 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide is sourced from PubChem (CID 40636738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).