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

C21H20N4O3S — CID 2408720

IUPAC[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
SMILESC[C@@H]1CCc2c(sc(NC(=O)COC(=O)Cn3cnc4ccccc43)c2C#N)C1
InChIInChI=1S/C21H20N4O3S/c1-13-6-7-14-15(9-22)21(29-18(14)8-13)24-19(26)11-28-20(27)10-25-12-23-16-4-2-3-5-17(16)25/h2-5,12-13H,6-8,10-11H2,1H3,(H,24,26)/t13-/m1/s1
InChIKeyZPUMRBASRNCTJM-CYBMUJFWSA-N
MW408.48 g/mol
LogP3.28
Rot. Bonds5

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

[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate (PubChem CID 2408720) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 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-(benzimidazol-1-yl)acetate.

Molecular Properties

Compound Name[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
PubChem CID2408720
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate
SMILESC[C@@H]1CCc2c(sc(NC(=O)COC(=O)Cn3cnc4ccccc43)c2C#N)C1
InChIInChI=1S/C21H20N4O3S/c1-13-6-7-14-15(9-22)21(29-18(14)8-13)24-19(26)11-28-20(27)10-25-12-23-16-4-2-3-5-17(16)25/h2-5,12-13H,6-8,10-11H2,1H3,(H,24,26)/t13-/m1/s1
InChIKeyZPUMRBASRNCTJM-CYBMUJFWSA-N
XLogP3.28
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8982992
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] propanoate
CID 7851207
[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] 2-thiophen-2-ylacetate
CID 7798921
[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-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate
CID 40652974
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
CID 3769509
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783742
methyl 2-[[2-[2-(benzimidazol-1-yl)acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2476016
[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

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-(benzimidazol-1-yl)acetate?
The IUPAC name of [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate (CID 2408720) is [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)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-(benzimidazol-1-yl)acetate?
The canonical SMILES for [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate is C[C@@H]1CCc2c(sc(NC(=O)COC(=O)Cn3cnc4ccccc43)c2C#N)C1.
What is the InChIKey of [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate?
The InChIKey is ZPUMRBASRNCTJM-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-13-6-7-14-15(9-22)21(29-18(14)8-13)24-19(26)11-28-20(27)10-25-12-23-16-4-2-3-5-17(16)25/h2-5,12-13H,6-8,10-11H2,1H3,(H,24,26)/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-(benzimidazol-1-yl)acetate?
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(benzimidazol-1-yl)acetate has a molecular weight of 408.48 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(benzimidazol-1-yl)acetate is sourced from PubChem (CID 2408720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).