2-(4-chlorophenoxy)-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C18H17ClN2O2S — CID 6991880

IUPAC2-(4-chlorophenoxy)-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESC[C@@H]1CCc2sc(NC(=O)COc3ccc(Cl)cc3)c(C#N)c2C1
InChIInChI=1S/C18H17ClN2O2S/c1-11-2-7-16-14(8-11)15(9-20)18(24-16)21-17(22)10-23-13-5-3-12(19)4-6-13/h3-6,11H,2,7-8,10H2,1H3,(H,21,22)/t11-/m1/s1
InChIKeyMLWZNTKRNFPOSX-LLVKDONJSA-N
MW360.87 g/mol
LogP4.42
Rot. Bonds4

About 2-(4-chlorophenoxy)-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

2-(4-chlorophenoxy)-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 6991880) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
PubChem CID6991880
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC Name2-(4-chlorophenoxy)-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESC[C@@H]1CCc2sc(NC(=O)COc3ccc(Cl)cc3)c(C#N)c2C1
InChIInChI=1S/C18H17ClN2O2S/c1-11-2-7-16-14(8-11)15(9-20)18(24-16)21-17(22)10-23-13-5-3-12(19)4-6-13/h3-6,11H,2,7-8,10H2,1H3,(H,21,22)/t11-/m1/s1
InChIKeyMLWZNTKRNFPOSX-LLVKDONJSA-N
XLogP4.42
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenoxy)-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide with MolForge

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Related Compounds

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenoxy)acetamide
CID 2104954
4-butoxy-N-(3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzamide
CID 4595204
N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 899066
(6R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474868
N-[(5S)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butanamide
CID 7091987
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 3952964
methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051230
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-(4-chlorophenoxy)acetamide
CID 4159562
2-(4-tert-butylphenoxy)-N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)acetamide
CID 19227818
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-propan-2-ylphenoxy)butanamide
CID 19207359
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 2791136
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
CID 3769509

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 6991880) is 2-(4-chlorophenoxy)-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is C[C@@H]1CCc2sc(NC(=O)COc3ccc(Cl)cc3)c(C#N)c2C1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The InChIKey is MLWZNTKRNFPOSX-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c1-11-2-7-16-14(8-11)15(9-20)18(24-16)21-17(22)10-23-13-5-3-12(19)4-6-13/h3-6,11H,2,7-8,10H2,1H3,(H,21,22)/t11-/m1/s1.
What are the key properties of 2-(4-chlorophenoxy)-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
2-(4-chlorophenoxy)-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 360.87 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 6991880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).