[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl acetate

C21H23N3O3S — CID 66942283

IUPAC[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl acetate
SMILESCC(=O)OCC1CCc2c(sc(NC(=O)CC(C)c3cccnc3)c2C#N)C1
InChIInChI=1S/C21H23N3O3S/c1-13(16-4-3-7-23-11-16)8-20(26)24-21-18(10-22)17-6-5-15(9-19(17)28-21)12-27-14(2)25/h3-4,7,11,13,15H,5-6,8-9,12H2,1-2H3,(H,24,26)
InChIKeyAIQCLIMGYWETGX-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.82
Rot. Bonds6

About [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl acetate

[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl acetate (PubChem CID 66942283) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl acetate.

Molecular Properties

Compound Name[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl acetate
PubChem CID66942283
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl acetate
SMILESCC(=O)OCC1CCc2c(sc(NC(=O)CC(C)c3cccnc3)c2C#N)C1
InChIInChI=1S/C21H23N3O3S/c1-13(16-4-3-7-23-11-16)8-20(26)24-21-18(10-22)17-6-5-15(9-19(17)28-21)12-27-14(2)25/h3-4,7,11,13,15H,5-6,8-9,12H2,1-2H3,(H,24,26)
InChIKeyAIQCLIMGYWETGX-UHFFFAOYSA-N
XLogP3.82
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl acetate with MolForge

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Related Compounds

[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate
CID 66942912
[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-4-ylmethyl)carbamate
CID 66943923
[3-amino-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
CID 70794882
[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate
CID 143626180
(3S)-N-[3-cyano-6-(2-pyridin-3-ylacetyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide
CID 11992196
[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-dimethylcarbamate
CID 66942608
[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
CID 66943581
[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(pyridin-3-ylmethyl)carbamate
CID 66943531
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide
CID 2399681
N-[3-cyano-6-(2,2-dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbutanamide
CID 10065375
N-[3-cyano-6-(3-pyridin-3-ylpropanoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-phenylbutanamide
CID 59301579
(2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-6-yl)methyl acetate
CID 58152454

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl acetate?
The IUPAC name of [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl acetate (CID 66942283) is [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl acetate.
What is the SMILES notation for [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl acetate?
The canonical SMILES for [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl acetate is CC(=O)OCC1CCc2c(sc(NC(=O)CC(C)c3cccnc3)c2C#N)C1.
What is the InChIKey of [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl acetate?
The InChIKey is AIQCLIMGYWETGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-13(16-4-3-7-23-11-16)8-20(26)24-21-18(10-22)17-6-5-15(9-19(17)28-21)12-27-14(2)25/h3-4,7,11,13,15H,5-6,8-9,12H2,1-2H3,(H,24,26).
What are the key properties of [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl acetate?
[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl acetate has a molecular weight of 397.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl acetate is sourced from PubChem (CID 66942283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).