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

C20H23N3OS — CID 2684366

IUPACN-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(1R)-1-phenylethyl]amino]acetamide
SMILESC[C@H]1CCc2c(sc(NC(=O)CN[C@H](C)c3ccccc3)c2C#N)C1
InChIInChI=1S/C20H23N3OS/c1-13-8-9-16-17(11-21)20(25-18(16)10-13)23-19(24)12-22-14(2)15-6-4-3-5-7-15/h3-7,13-14,22H,8-10,12H2,1-2H3,(H,23,24)/t13-,14+/m0/s1
InChIKeyZBEIFDZBAAAIRT-UONOGXRCSA-N
MW353.49 g/mol
LogP4.03
Rot. Bonds5

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

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(1R)-1-phenylethyl]amino]acetamide (PubChem CID 2684366) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(1R)-1-phenylethyl]amino]acetamide.

Molecular Properties

Compound NameN-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(1R)-1-phenylethyl]amino]acetamide
PubChem CID2684366
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC NameN-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(1R)-1-phenylethyl]amino]acetamide
SMILESC[C@H]1CCc2c(sc(NC(=O)CN[C@H](C)c3ccccc3)c2C#N)C1
InChIInChI=1S/C20H23N3OS/c1-13-8-9-16-17(11-21)20(25-18(16)10-13)23-19(24)12-22-14(2)15-6-4-3-5-7-15/h3-7,13-14,22H,8-10,12H2,1-2H3,(H,23,24)/t13-,14+/m0/s1
InChIKeyZBEIFDZBAAAIRT-UONOGXRCSA-N
XLogP4.03
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 2684360
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 9331780
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide
CID 2399681
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]acetamide
CID 8696298
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
CID 40591216
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 903123
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylsulfanylacetamide
CID 730376
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-phenylbutanamide
CID 3450918
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 856250
2-[benzyl(methyl)amino]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 8901434
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 N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(1R)-1-phenylethyl]amino]acetamide?
The IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(1R)-1-phenylethyl]amino]acetamide (CID 2684366) is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(1R)-1-phenylethyl]amino]acetamide.
What is the SMILES notation for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(1R)-1-phenylethyl]amino]acetamide?
The canonical SMILES for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(1R)-1-phenylethyl]amino]acetamide is C[C@H]1CCc2c(sc(NC(=O)CN[C@H](C)c3ccccc3)c2C#N)C1.
What is the InChIKey of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(1R)-1-phenylethyl]amino]acetamide?
The InChIKey is ZBEIFDZBAAAIRT-UONOGXRCSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-13-8-9-16-17(11-21)20(25-18(16)10-13)23-19(24)12-22-14(2)15-6-4-3-5-7-15/h3-7,13-14,22H,8-10,12H2,1-2H3,(H,23,24)/t13-,14+/m0/s1.
What are the key properties of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(1R)-1-phenylethyl]amino]acetamide?
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(1R)-1-phenylethyl]amino]acetamide has a molecular weight of 353.49 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(1R)-1-phenylethyl]amino]acetamide is sourced from PubChem (CID 2684366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).