[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate

C21H20N4O3S — CID 24769007

IUPAC[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)NC1CC1)C2
InChIInChI=1S/C21H20N4O3S/c22-11-17-16-7-6-15(28-21(27)24-14-4-5-14)10-18(16)29-20(17)25-19(26)8-3-13-2-1-9-23-12-13/h1-3,8-9,12,14-15H,4-7,10H2,(H,24,27)(H,25,26)/b8-3+
InChIKeyYSEFNKLTTFELFK-FPYGCLRLSA-N
MW408.48 g/mol
LogP3.41
Rot. Bonds5

About [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate (PubChem CID 24769007) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 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] N-cyclopropylcarbamate.

Molecular Properties

Compound Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate
PubChem CID24769007
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)NC1CC1)C2
InChIInChI=1S/C21H20N4O3S/c22-11-17-16-7-6-15(28-21(27)24-14-4-5-14)10-18(16)29-20(17)25-19(26)8-3-13-2-1-9-23-12-13/h1-3,8-9,12,14-15H,4-7,10H2,(H,24,27)(H,25,26)/b8-3+
InChIKeyYSEFNKLTTFELFK-FPYGCLRLSA-N
XLogP3.41
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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] N-cyclopropylcarbamate?
The IUPAC name of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate (CID 24769007) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate.
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] N-cyclopropylcarbamate?
The canonical SMILES for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate is N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)NC1CC1)C2.
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] N-cyclopropylcarbamate?
The InChIKey is YSEFNKLTTFELFK-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H20N4O3S/c22-11-17-16-7-6-15(28-21(27)24-14-4-5-14)10-18(16)29-20(17)25-19(26)8-3-13-2-1-9-23-12-13/h1-3,8-9,12,14-15H,4-7,10H2,(H,24,27)(H,25,26)/b8-3+.
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] N-cyclopropylcarbamate?
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate has a molecular weight of 408.48 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 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] N-cyclopropylcarbamate is sourced from PubChem (CID 24769007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).