[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate

C26H26N4O3S — CID 58152137

IUPAC[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate
SMILESN#Cc1c(NC(=O)CCc2cccnc2)sc2c1CCC(COC(=O)NCc1ccccc1)C2
InChIInChI=1S/C26H26N4O3S/c27-14-22-21-10-8-20(17-33-26(32)29-16-18-5-2-1-3-6-18)13-23(21)34-25(22)30-24(31)11-9-19-7-4-12-28-15-19/h1-7,12,15,20H,8-11,13,16-17H2,(H,29,32)(H,30,31)
InChIKeyLLFSPGFZURELLQ-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.62
Rot. Bonds8

About [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate

[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate (PubChem CID 58152137) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate.

Molecular Properties

Compound Name[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate
PubChem CID58152137
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate
SMILESN#Cc1c(NC(=O)CCc2cccnc2)sc2c1CCC(COC(=O)NCc1ccccc1)C2
InChIInChI=1S/C26H26N4O3S/c27-14-22-21-10-8-20(17-33-26(32)29-16-18-5-2-1-3-6-18)13-23(21)34-25(22)30-24(31)11-9-19-7-4-12-28-15-19/h1-7,12,15,20H,8-11,13,16-17H2,(H,29,32)(H,30,31)
InChIKeyLLFSPGFZURELLQ-UHFFFAOYSA-N
XLogP4.62
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate?
The IUPAC name of [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate (CID 58152137) is [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate.
What is the SMILES notation for [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate?
The canonical SMILES for [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate is N#Cc1c(NC(=O)CCc2cccnc2)sc2c1CCC(COC(=O)NCc1ccccc1)C2.
What is the InChIKey of [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate?
The InChIKey is LLFSPGFZURELLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c27-14-22-21-10-8-20(17-33-26(32)29-16-18-5-2-1-3-6-18)13-23(21)34-25(22)30-24(31)11-9-19-7-4-12-28-15-19/h1-7,12,15,20H,8-11,13,16-17H2,(H,29,32)(H,30,31).
What are the key properties of [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate?
[3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate has a molecular weight of 474.59 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-(3-pyridin-3-ylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-benzylcarbamate is sourced from PubChem (CID 58152137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).