2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C21H24ClN3O2S — CID 9136603

IUPAC2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESCOc1ccc(Cl)cc1CN(C)CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2
InChIInChI=1S/C21H24ClN3O2S/c1-13-4-6-16-17(10-23)21(28-19(16)8-13)24-20(26)12-25(2)11-14-9-15(22)5-7-18(14)27-3/h5,7,9,13H,4,6,8,11-12H2,1-3H3,(H,24,26)/t13-/m0/s1
InChIKeyQEFSCIHYLKAOFO-ZDUSSCGKSA-N
MW417.96 g/mol
LogP4.48
Rot. Bonds6

About 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 9136603) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
PubChem CID9136603
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Name2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
SMILESCOc1ccc(Cl)cc1CN(C)CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2
InChIInChI=1S/C21H24ClN3O2S/c1-13-4-6-16-17(10-23)21(28-19(16)8-13)24-20(26)12-25(2)11-14-9-15(22)5-7-18(14)27-3/h5,7,9,13H,4,6,8,11-12H2,1-3H3,(H,24,26)/t13-/m0/s1
InChIKeyQEFSCIHYLKAOFO-ZDUSSCGKSA-N
XLogP4.48
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-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-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(2,3-dichlorophenyl)methyl-methylamino]acetamide
CID 2498643
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 9295830
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 9295838
2-[benzyl(methyl)amino]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 8901434
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
CID 9221416
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[furan-2-ylmethyl(methyl)amino]acetamide
CID 9334344
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]acetamide
CID 22196375
2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 9222178
3-(2-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 19236732
2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 31390246
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dimethylphenoxy)acetamide
CID 1185978
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017482

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The IUPAC name of 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 9136603) is 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.
What is the SMILES notation for 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The canonical SMILES for 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is COc1ccc(Cl)cc1CN(C)CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2.
What is the InChIKey of 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
The InChIKey is QEFSCIHYLKAOFO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-13-4-6-16-17(10-23)21(28-19(16)8-13)24-20(26)12-25(2)11-14-9-15(22)5-7-18(14)27-3/h5,7,9,13H,4,6,8,11-12H2,1-3H3,(H,24,26)/t13-/m0/s1.
What are the key properties of 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 417.96 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 9136603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).