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

C23H23N3O3S — CID 58152183

IUPAC[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclobutylcarbamate
SMILESN#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)NC1CCC1)C2
InChIInChI=1S/C23H23N3O3S/c24-13-20-19-9-8-18(29-23(28)26-16-4-1-5-16)12-22(19)30-21(20)11-17(27)7-6-15-3-2-10-25-14-15/h2-3,6-7,10,14,16,18H,1,4-5,8-9,11-12H2,(H,26,28)/b7-6+
InChIKeyYXMKZVCIZWANCA-VOTSOKGWSA-N
MW421.52 g/mol
LogP3.98
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-cyclobutylcarbamate

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclobutylcarbamate (PubChem CID 58152183) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 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-cyclobutylcarbamate.

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-cyclobutylcarbamate
PubChem CID58152183
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclobutylcarbamate
SMILESN#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)NC1CCC1)C2
InChIInChI=1S/C23H23N3O3S/c24-13-20-19-9-8-18(29-23(28)26-16-4-1-5-16)12-22(19)30-21(20)11-17(27)7-6-15-3-2-10-25-14-15/h2-3,6-7,10,14,16,18H,1,4-5,8-9,11-12H2,(H,26,28)/b7-6+
InChIKeyYXMKZVCIZWANCA-VOTSOKGWSA-N
XLogP3.98
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.98
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-cyclobutylcarbamate with MolForge

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Launch Full Analysis

Related Compounds

N-[(1R*)-1-(cis-3-hydroxycyclobutyl)-2-pyridin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 91790122
[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-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]methyl azetidine-1-carboxylate
CID 24768839
[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] 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-cyclobutylcarbamate?
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-cyclobutylcarbamate (CID 58152183) is [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclobutylcarbamate.
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-cyclobutylcarbamate?
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-cyclobutylcarbamate is N#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)NC1CCC1)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-cyclobutylcarbamate?
The InChIKey is YXMKZVCIZWANCA-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H23N3O3S/c24-13-20-19-9-8-18(29-23(28)26-16-4-1-5-16)12-22(19)30-21(20)11-17(27)7-6-15-3-2-10-25-14-15/h2-3,6-7,10,14,16,18H,1,4-5,8-9,11-12H2,(H,26,28)/b7-6+.
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-cyclobutylcarbamate?
[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclobutylcarbamate has a molecular weight of 421.52 g/mol, XLogP of 3.98, 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-cyclobutylcarbamate is sourced from PubChem (CID 58152183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).