[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate

C21H22N2O3S — CID 8982992

IUPAC[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
SMILESCc1ccccc1CC(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2
InChIInChI=1S/C21H22N2O3S/c1-13-7-8-16-17(11-22)21(27-18(16)9-13)23-19(24)12-26-20(25)10-15-6-4-3-5-14(15)2/h3-6,13H,7-10,12H2,1-2H3,(H,23,24)/t13-/m1/s1
InChIKeyMWLHXPSMLGXTNX-CYBMUJFWSA-N
MW382.49 g/mol
LogP3.78
Rot. Bonds5

About [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate

[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate (PubChem CID 8982992) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate.

Molecular Properties

Compound Name[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
PubChem CID8982992
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
SMILESCc1ccccc1CC(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2
InChIInChI=1S/C21H22N2O3S/c1-13-7-8-16-17(11-22)21(27-18(16)9-13)23-19(24)12-26-20(25)10-15-6-4-3-5-14(15)2/h3-6,13H,7-10,12H2,1-2H3,(H,23,24)/t13-/m1/s1
InChIKeyMWLHXPSMLGXTNX-CYBMUJFWSA-N
XLogP3.78
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate
CID 40652974
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2470919
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7798921
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
CID 3769509
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] propanoate
CID 7851207
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-oxopentanoate
CID 8613409
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7864102
[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 42963813
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylpentanoate
CID 7848117
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 2495934
[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-iodobenzoate
CID 5166367
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2127326

Frequently Asked Questions

What is the IUPAC name of [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate?
The IUPAC name of [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate (CID 8982992) is [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate.
What is the SMILES notation for [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate?
The canonical SMILES for [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate is Cc1ccccc1CC(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2.
What is the InChIKey of [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate?
The InChIKey is MWLHXPSMLGXTNX-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13-7-8-16-17(11-22)21(27-18(16)9-13)23-19(24)12-26-20(25)10-15-6-4-3-5-14(15)2/h3-6,13H,7-10,12H2,1-2H3,(H,23,24)/t13-/m1/s1.
What are the key properties of [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate?
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate has a molecular weight of 382.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate is sourced from PubChem (CID 8982992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).