[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate

C25H26N4O5S — CID 58152394

IUPAC[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate
SMILESCCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NCc1ccno1)C2
InChIInChI=1S/C25H26N4O5S/c1-2-32-21-6-4-3-5-16(21)7-10-23(30)29-24-20(14-26)19-9-8-17(13-22(19)35-24)33-25(31)27-15-18-11-12-28-34-18/h3-6,11-12,17H,2,7-10,13,15H2,1H3,(H,27,31)(H,29,30)
InChIKeyRGHJQERRASOQCA-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.36
Rot. Bonds9

About [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate

[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate (PubChem CID 58152394) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate.

Molecular Properties

Compound Name[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate
PubChem CID58152394
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Name[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate
SMILESCCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NCc1ccno1)C2
InChIInChI=1S/C25H26N4O5S/c1-2-32-21-6-4-3-5-16(21)7-10-23(30)29-24-20(14-26)19-9-8-17(13-22(19)35-24)33-25(31)27-15-18-11-12-28-34-18/h3-6,11-12,17H,2,7-10,13,15H2,1H3,(H,27,31)(H,29,30)
InChIKeyRGHJQERRASOQCA-UHFFFAOYSA-N
XLogP4.36
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate?
The IUPAC name of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate (CID 58152394) is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate.
What is the SMILES notation for [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate?
The canonical SMILES for [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate is CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NCc1ccno1)C2.
What is the InChIKey of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate?
The InChIKey is RGHJQERRASOQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-2-32-21-6-4-3-5-16(21)7-10-23(30)29-24-20(14-26)19-9-8-17(13-22(19)35-24)33-25(31)27-15-18-11-12-28-34-18/h3-6,11-12,17H,2,7-10,13,15H2,1H3,(H,27,31)(H,29,30).
What are the key properties of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate?
[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate has a molecular weight of 494.57 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate is sourced from PubChem (CID 58152394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).