[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

C22H24N4O3S — CID 24768901

IUPAC[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
SMILESCCN(C)C(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1
InChIInChI=1S/C22H24N4O3S/c1-3-26(2)22(28)29-14-16-6-8-17-18(12-23)21(30-19(17)11-16)25-20(27)9-7-15-5-4-10-24-13-15/h4-5,7,9-10,13,16H,3,6,8,11,14H2,1-2H3,(H,25,27)/b9-7+
InChIKeyWHHKGISXMWXYHO-VQHVLOKHSA-N
MW424.53 g/mol
LogP3.86
Rot. Bonds6

About [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

[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 (PubChem CID 24768901) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID24768901
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name[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
SMILESCCN(C)C(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1
InChIInChI=1S/C22H24N4O3S/c1-3-26(2)22(28)29-14-16-6-8-17-18(12-23)21(30-19(17)11-16)25-20(27)9-7-15-5-4-10-24-13-15/h4-5,7,9-10,13,16H,3,6,8,11,14H2,1-2H3,(H,25,27)/b9-7+
InChIKeyWHHKGISXMWXYHO-VQHVLOKHSA-N
XLogP3.86
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.86
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)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-ethyl-N-methylcarbamate with MolForge

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Related Compounds

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CID 71125736
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CID 2790253
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CID 2862793
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CID 2970449
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CID 2987434
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CID 4530685
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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCN(C)C(=O)OCC1CCc2c(sc(NC(=O)/C=C/c3cccnc3)c2C#N)C1.
What is the InChIKey of [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?
The InChIKey is WHHKGISXMWXYHO-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-3-26(2)22(28)29-14-16-6-8-17-18(12-23)21(30-19(17)11-16)25-20(27)9-7-15-5-4-10-24-13-15/h4-5,7,9-10,13,16H,3,6,8,11,14H2,1-2H3,(H,25,27)/b9-7+.
What are the key properties of [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?
[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 has a molecular weight of 424.53 g/mol, XLogP of 3.86, 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)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-ethyl-N-methylcarbamate is sourced from PubChem (CID 24768901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).