[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate

C23H28N4O3S — CID 143626180

IUPAC[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OCC1CCc2c(sc(NC(=O)CCc3cccnc3)c2C#N)C1
InChIInChI=1S/C23H28N4O3S/c1-3-27(4-2)23(29)30-15-17-7-9-18-19(13-24)22(31-20(18)12-17)26-21(28)10-8-16-6-5-11-25-14-16/h5-6,11,14,17H,3-4,7-10,12,15H2,1-2H3,(H,26,28)
InChIKeyYRHZTNWIMZRDDR-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.17
Rot. Bonds8

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

[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate (PubChem CID 143626180) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate.

Molecular Properties

Compound Name[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate
PubChem CID143626180
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OCC1CCc2c(sc(NC(=O)CCc3cccnc3)c2C#N)C1
InChIInChI=1S/C23H28N4O3S/c1-3-27(4-2)23(29)30-15-17-7-9-18-19(13-24)22(31-20(18)12-17)26-21(28)10-8-16-6-5-11-25-14-16/h5-6,11,14,17H,3-4,7-10,12,15H2,1-2H3,(H,26,28)
InChIKeyYRHZTNWIMZRDDR-UHFFFAOYSA-N
XLogP4.17
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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
[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-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl acetate
CID 66942283
[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate
CID 66944185
[3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(2-pyridin-3-ylethyl)carbamate
CID 66942148
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-methyl-N-prop-2-enylcarbamate
CID 24769010
[3-cyano-2-(2-oxo-4-pyridin-3-ylbutyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl pyrrolidine-1-carboxylate
CID 58152185
[3-cyano-2-(3-pyridin-3-ylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl morpholine-4-carboxylate
CID 66942912
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 903123
[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
CID 66942687
[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methylimidazol-4-yl)methyl]carbamate
CID 66942570

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate?
The IUPAC name of [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate (CID 143626180) is [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate.
What is the SMILES notation for [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate?
The canonical SMILES for [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate is CCN(CC)C(=O)OCC1CCc2c(sc(NC(=O)CCc3cccnc3)c2C#N)C1.
What is the InChIKey of [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate?
The InChIKey is YRHZTNWIMZRDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-3-27(4-2)23(29)30-15-17-7-9-18-19(13-24)22(31-20(18)12-17)26-21(28)10-8-16-6-5-11-25-14-16/h5-6,11,14,17H,3-4,7-10,12,15H2,1-2H3,(H,26,28).
What are the key properties of [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate?
[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate has a molecular weight of 440.57 g/mol, XLogP of 4.17, 8 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-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate is sourced from PubChem (CID 143626180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).