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

C21H25N3OS2 — CID 9221416

IUPACN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
SMILESCSc1ccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1
InChIInChI=1S/C21H25N3OS2/c1-14-4-9-17-18(11-22)21(27-19(17)10-14)23-20(25)13-24(2)12-15-5-7-16(26-3)8-6-15/h5-8,14H,4,9-10,12-13H2,1-3H3,(H,23,25)/t14-/m1/s1
InChIKeyOEGHNUGFRRWZBA-CQSZACIVSA-N
MW399.59 g/mol
LogP4.54
Rot. Bonds6

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

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide (PubChem CID 9221416) has the molecular formula C21H25N3OS2 and a molecular weight of 399.59 g/mol. Its IUPAC name is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
PubChem CID9221416
Molecular FormulaC21H25N3OS2
Molecular Weight399.59 g/mol
Exact Mass399.14
IUPAC NameN-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
SMILESCSc1ccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1
InChIInChI=1S/C21H25N3OS2/c1-14-4-9-17-18(11-22)21(27-19(17)10-14)23-20(25)13-24(2)12-15-5-7-16(26-3)8-6-15/h5-8,14H,4,9-10,12-13H2,1-3H3,(H,23,25)/t14-/m1/s1
InChIKeyOEGHNUGFRRWZBA-CQSZACIVSA-N
XLogP4.54
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl(methyl)amino]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 8901434
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-[furan-2-ylmethyl(methyl)amino]acetamide
CID 9334344
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide
CID 7266954
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
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507527
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-chloro-2-methoxyphenyl)methyl-methylamino]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 9136603
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
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-ethylphenyl)methyl-methylamino]acetamide
CID 8025615
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

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide?
The IUPAC name of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide (CID 9221416) is N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide.
What is the SMILES notation for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide?
The canonical SMILES for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide is CSc1ccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1.
What is the InChIKey of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide?
The InChIKey is OEGHNUGFRRWZBA-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25N3OS2/c1-14-4-9-17-18(11-22)21(27-19(17)10-14)23-20(25)13-24(2)12-15-5-7-16(26-3)8-6-15/h5-8,14H,4,9-10,12-13H2,1-3H3,(H,23,25)/t14-/m1/s1.
What are the key properties of N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide?
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide has a molecular weight of 399.59 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide is sourced from PubChem (CID 9221416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).