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

C22H22N4O3S — CID 24768960

IUPAC[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopropylcarbamate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)NC1CC1)C2
InChIInChI=1S/C22H22N4O3S/c23-11-18-17-7-3-15(13-29-22(28)25-16-5-6-16)10-19(17)30-21(18)26-20(27)8-4-14-2-1-9-24-12-14/h1-2,4,8-9,12,15-16H,3,5-7,10,13H2,(H,25,28)(H,26,27)/b8-4+
InChIKeyAUCOCBPZWUSKPV-XBXARRHUSA-N
MW422.51 g/mol
LogP3.66
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-cyclopropylcarbamate

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopropylcarbamate (PubChem CID 24768960) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 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-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]methyl N-cyclopropylcarbamate
PubChem CID24768960
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopropylcarbamate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=O)NC1CC1)C2
InChIInChI=1S/C22H22N4O3S/c23-11-18-17-7-3-15(13-29-22(28)25-16-5-6-16)10-19(17)30-21(18)26-20(27)8-4-14-2-1-9-24-12-14/h1-2,4,8-9,12,15-16H,3,5-7,10,13H2,(H,25,28)(H,26,27)/b8-4+
InChIKeyAUCOCBPZWUSKPV-XBXARRHUSA-N
XLogP3.66
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.66
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]methyl 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]methyl N-cyclopropylcarbamate (CID 24768960) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 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]methyl 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]methyl N-cyclopropylcarbamate is N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(COC(=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]methyl N-cyclopropylcarbamate?
The InChIKey is AUCOCBPZWUSKPV-XBXARRHUSA-N. The full InChI is InChI=1S/C22H22N4O3S/c23-11-18-17-7-3-15(13-29-22(28)25-16-5-6-16)10-19(17)30-21(18)26-20(27)8-4-14-2-1-9-24-12-14/h1-2,4,8-9,12,15-16H,3,5-7,10,13H2,(H,25,28)(H,26,27)/b8-4+.
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-cyclopropylcarbamate?
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-cyclopropylcarbamate has a molecular weight of 422.51 g/mol, XLogP of 3.66, 6 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]methyl N-cyclopropylcarbamate is sourced from PubChem (CID 24768960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).