[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentylcarbamate

C24H25N3O3S — CID 58152248

IUPAC[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentylcarbamate
SMILESN#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)NC1CCCC1)C2
InChIInChI=1S/C24H25N3O3S/c25-14-21-20-10-9-19(30-24(29)27-17-5-1-2-6-17)13-23(20)31-22(21)12-18(28)8-7-16-4-3-11-26-15-16/h3-4,7-8,11,15,17,19H,1-2,5-6,9-10,12-13H2,(H,27,29)/b8-7+
InChIKeyQHMVOQJYEBKXSD-BQYQJAHWSA-N
MW435.55 g/mol
LogP4.37
Rot. Bonds6

About [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentylcarbamate

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentylcarbamate (PubChem CID 58152248) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentylcarbamate.

Molecular Properties

Compound Name[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentylcarbamate
PubChem CID58152248
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentylcarbamate
SMILESN#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)NC1CCCC1)C2
InChIInChI=1S/C24H25N3O3S/c25-14-21-20-10-9-19(30-24(29)27-17-5-1-2-6-17)13-23(20)31-22(21)12-18(28)8-7-16-4-3-11-26-15-16/h3-4,7-8,11,15,17,19H,1-2,5-6,9-10,12-13H2,(H,27,29)/b8-7+
InChIKeyQHMVOQJYEBKXSD-BQYQJAHWSA-N
XLogP4.37
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentylcarbamate with MolForge

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Launch Full Analysis

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
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-fluoroazetidine-1-carboxylate
CID 70794906
[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] 3-hydroxypyrrolidine-1-carboxylate
CID 24768836
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] 3-hydroxyazetidine-1-carboxylate
CID 24768837
[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] azetidine-1-carboxylate
CID 24768840
[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]methyl 2,5-dihydropyrrole-1-carboxylate
CID 24768902
[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

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentylcarbamate?
The IUPAC name of [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentylcarbamate (CID 58152248) is [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentylcarbamate.
What is the SMILES notation for [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentylcarbamate?
The canonical SMILES for [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentylcarbamate is N#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)NC1CCCC1)C2.
What is the InChIKey of [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentylcarbamate?
The InChIKey is QHMVOQJYEBKXSD-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H25N3O3S/c25-14-21-20-10-9-19(30-24(29)27-17-5-1-2-6-17)13-23(20)31-22(21)12-18(28)8-7-16-4-3-11-26-15-16/h3-4,7-8,11,15,17,19H,1-2,5-6,9-10,12-13H2,(H,27,29)/b8-7+.
What are the key properties of [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentylcarbamate?
[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentylcarbamate has a molecular weight of 435.55 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopentylcarbamate is sourced from PubChem (CID 58152248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).