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

C24H24N2O3S — CID 58152189

IUPAC[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-cyclopropylacetate
SMILESN#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)CC1CC1)C2
InChIInChI=1S/C24H24N2O3S/c25-13-21-20-8-6-18(15-29-24(28)11-16-3-4-16)10-22(20)30-23(21)12-19(27)7-5-17-2-1-9-26-14-17/h1-2,5,7,9,14,16,18H,3-4,6,8,10-12,15H2/b7-5+
InChIKeySNYOUJUIXKIQLR-FNORWQNLSA-N
MW420.53 g/mol
LogP4.29
Rot. Bonds8

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

[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-cyclopropylacetate (PubChem CID 58152189) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 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]methyl 2-cyclopropylacetate.

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]methyl 2-cyclopropylacetate
PubChem CID58152189
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-cyclopropylacetate
SMILESN#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)CC1CC1)C2
InChIInChI=1S/C24H24N2O3S/c25-13-21-20-8-6-18(15-29-24(28)11-16-3-4-16)10-22(20)30-23(21)12-19(27)7-5-17-2-1-9-26-14-17/h1-2,5,7,9,14,16,18H,3-4,6,8,10-12,15H2/b7-5+
InChIKeySNYOUJUIXKIQLR-FNORWQNLSA-N
XLogP4.29
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.29
H-Bond Donors ≤ 50
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]methyl 2-cyclopropylacetate 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-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid
CID 14071623
Methyl 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylate
CID 15730135
Methyl 2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxylate
CID 15730137
2-(2-Pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid
CID 20033431
3-Methyl-2-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-6-carboxylic acid
CID 20033432
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N,N-diethylcarbamate
CID 24768841
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-ethyl-N-methylcarbamate
CID 24768901
[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]methyl N-cyclopropylcarbamate
CID 24768960
[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

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]methyl 2-cyclopropylacetate?
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]methyl 2-cyclopropylacetate (CID 58152189) is [3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-cyclopropylacetate.
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]methyl 2-cyclopropylacetate?
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]methyl 2-cyclopropylacetate is N#Cc1c(CC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)CC1CC1)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]methyl 2-cyclopropylacetate?
The InChIKey is SNYOUJUIXKIQLR-FNORWQNLSA-N. The full InChI is InChI=1S/C24H24N2O3S/c25-13-21-20-8-6-18(15-29-24(28)11-16-3-4-16)10-22(20)30-23(21)12-19(27)7-5-17-2-1-9-26-14-17/h1-2,5,7,9,14,16,18H,3-4,6,8,10-12,15H2/b7-5+.
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]methyl 2-cyclopropylacetate?
[3-cyano-2-[(E)-2-oxo-4-pyridin-3-ylbut-3-enyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 2-cyclopropylacetate has a molecular weight of 420.53 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 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]methyl 2-cyclopropylacetate is sourced from PubChem (CID 58152189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).