[3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate

C24H27N3O3S — CID 58152262

IUPAC[3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate
SMILESCC(CC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)N1CCCC1)C2)c1cccnc1
InChIInChI=1S/C24H27N3O3S/c1-16(17-5-4-8-26-15-17)11-18(28)12-22-21(14-25)20-7-6-19(13-23(20)31-22)30-24(29)27-9-2-3-10-27/h4-5,8,15-16,19H,2-3,6-7,9-13H2,1H3
InChIKeyOBJBVXQYCOELAD-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.41
Rot. Bonds6

About [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate

[3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate (PubChem CID 58152262) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate
PubChem CID58152262
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name[3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate
SMILESCC(CC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)N1CCCC1)C2)c1cccnc1
InChIInChI=1S/C24H27N3O3S/c1-16(17-5-4-8-26-15-17)11-18(28)12-22-21(14-25)20-7-6-19(13-23(20)31-22)30-24(29)27-9-2-3-10-27/h4-5,8,15-16,19H,2-3,6-7,9-13H2,1H3
InChIKeyOBJBVXQYCOELAD-UHFFFAOYSA-N
XLogP4.41
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate with MolForge

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Related Compounds

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 3-fluoroazetidine-1-carboxylate
CID 58152260
[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-fluoroazetidine-1-carboxylate
CID 58152456
2-pyridin-3-ylethyl 3-cyano-2-(3-phenylbutanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 11619834
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-ethylcarbamate
CID 24737656
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate
CID 24768838
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-diethylcarbamate
CID 24768898
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-ethyl-N-methylcarbamate
CID 24768956
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 2,5-dihydropyrrole-1-carboxylate
CID 24768957
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-propan-2-ylcarbamate
CID 24769006
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-prop-2-enylcarbamate
CID 24769011
[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N,N-dimethylcarbamate
CID 24769130
[3-cyano-2-[[(E)-3-(4-methyl-3-pyridinyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate
CID 24769193

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate?
The IUPAC name of [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate (CID 58152262) is [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate?
The canonical SMILES for [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate is CC(CC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)N1CCCC1)C2)c1cccnc1.
What is the InChIKey of [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate?
The InChIKey is OBJBVXQYCOELAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-16(17-5-4-8-26-15-17)11-18(28)12-22-21(14-25)20-7-6-19(13-23(20)31-22)30-24(29)27-9-2-3-10-27/h4-5,8,15-16,19H,2-3,6-7,9-13H2,1H3.
What are the key properties of [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate?
[3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate has a molecular weight of 437.57 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-(2-oxo-4-pyridin-3-ylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 58152262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).