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

C23H28N4O2S — CID 9222178

IUPAC2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2
InChIInChI=1S/C23H28N4O2S/c1-14-8-9-17-18(11-24)23(30-19(17)10-14)26-21(29)13-27(4)12-20(28)25-22-15(2)6-5-7-16(22)3/h5-7,14H,8-10,12-13H2,1-4H3,(H,25,28)(H,26,29)/t14-/m0/s1
InChIKeyIKKRSCXXBYVTFU-AWEZNQCLSA-N
MW424.57 g/mol
LogP3.87
Rot. Bonds6

About 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

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 (PubChem CID 9222178) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide
PubChem CID9222178
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name2-[[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2
InChIInChI=1S/C23H28N4O2S/c1-14-8-9-17-18(11-24)23(30-19(17)10-14)26-21(29)13-27(4)12-20(28)25-22-15(2)6-5-7-16(22)3/h5-7,14H,8-10,12-13H2,1-4H3,(H,25,28)(H,26,29)/t14-/m0/s1
InChIKeyIKKRSCXXBYVTFU-AWEZNQCLSA-N
XLogP3.87
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9222177
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-[(2,3-dichlorophenyl)methyl-methylamino]acetamide
CID 2498643
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[furan-2-ylmethyl(methyl)amino]acetamide
CID 9334344
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
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-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
CID 3769509
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]-3-phenylpropanamide
CID 903123
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-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate
CID 40652974

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2.
What is the InChIKey of 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?
The InChIKey is IKKRSCXXBYVTFU-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-14-8-9-17-18(11-24)23(30-19(17)10-14)26-21(29)13-27(4)12-20(28)25-22-15(2)6-5-7-16(22)3/h5-7,14H,8-10,12-13H2,1-4H3,(H,25,28)(H,26,29)/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 424.57 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 9222178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).