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

C20H22ClN3OS — CID 9331780

IUPAC2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESC[C@H]1CCc2c(sc(NC(=O)CN[C@@H](C)c3cccc(Cl)c3)c2C#N)C1
InChIInChI=1S/C20H22ClN3OS/c1-12-6-7-16-17(10-22)20(26-18(16)8-12)24-19(25)11-23-13(2)14-4-3-5-15(21)9-14/h3-5,9,12-13,23H,6-8,11H2,1-2H3,(H,24,25)/t12-,13-/m0/s1
InChIKeyHODCVYIQLMXRBK-STQMWFEESA-N
MW387.94 g/mol
LogP4.69
Rot. Bonds5

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

2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 9331780) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
PubChem CID9331780
Molecular FormulaC20H22ClN3OS
Molecular Weight387.94 g/mol
Exact Mass387.12
IUPAC Name2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESC[C@H]1CCc2c(sc(NC(=O)CN[C@@H](C)c3cccc(Cl)c3)c2C#N)C1
InChIInChI=1S/C20H22ClN3OS/c1-12-6-7-16-17(10-22)20(26-18(16)8-12)24-19(25)11-23-13(2)14-4-3-5-15(21)9-14/h3-5,9,12-13,23H,6-8,11H2,1-2H3,(H,24,25)/t12-,13-/m0/s1
InChIKeyHODCVYIQLMXRBK-STQMWFEESA-N
XLogP4.69
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.94
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[(6S)-3-cyano-6-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-[[(1R)-1-phenylethyl]amino]acetamide
CID 2684366
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 2684360
2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 9331758
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
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 19728469
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-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-propan-2-ylphenoxy)butanamide
CID 19207359
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylsulfanylacetamide
CID 730376
3-chloro-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylbenzamide
CID 960928
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-nitroanilino)acetamide
CID 37473521

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The IUPAC name of 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) is 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.
What is the SMILES notation for 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The canonical SMILES for 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is C[C@H]1CCc2c(sc(NC(=O)CN[C@@H](C)c3cccc(Cl)c3)c2C#N)C1.
What is the InChIKey of 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The InChIKey is HODCVYIQLMXRBK-STQMWFEESA-N. The full InChI is InChI=1S/C20H22ClN3OS/c1-12-6-7-16-17(10-22)20(26-18(16)8-12)24-19(25)11-23-13(2)14-4-3-5-15(21)9-14/h3-5,9,12-13,23H,6-8,11H2,1-2H3,(H,24,25)/t12-,13-/m0/s1.
What are the key properties of 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 387.94 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 9331780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).