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

C26H28N4O5S — CID 58152224

IUPAC[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate
SMILESCCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NCc1conc1C)C2
InChIInChI=1S/C26H28N4O5S/c1-3-33-22-7-5-4-6-17(22)8-11-24(31)29-25-21(13-27)20-10-9-19(12-23(20)36-25)35-26(32)28-14-18-15-34-30-16(18)2/h4-7,15,19H,3,8-12,14H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyJAHRWEJZCIFTKJ-UHFFFAOYSA-N
MW508.60 g/mol
LogP4.67
Rot. Bonds9

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

[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate (PubChem CID 58152224) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate.

Molecular Properties

Compound Name[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate
PubChem CID58152224
Molecular FormulaC26H28N4O5S
Molecular Weight508.60 g/mol
Exact Mass508.18
IUPAC Name[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate
SMILESCCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NCc1conc1C)C2
InChIInChI=1S/C26H28N4O5S/c1-3-33-22-7-5-4-6-17(22)8-11-24(31)29-25-21(13-27)20-10-9-19(12-23(20)36-25)35-26(32)28-14-18-15-34-30-16(18)2/h4-7,15,19H,3,8-12,14H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyJAHRWEJZCIFTKJ-UHFFFAOYSA-N
XLogP4.67
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.67
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-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate?
The IUPAC name of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate (CID 58152224) is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate.
What is the SMILES notation for [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate?
The canonical SMILES for [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate is CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NCc1conc1C)C2.
What is the InChIKey of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate?
The InChIKey is JAHRWEJZCIFTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S/c1-3-33-22-7-5-4-6-17(22)8-11-24(31)29-25-21(13-27)20-10-9-19(12-23(20)36-25)35-26(32)28-14-18-15-34-30-16(18)2/h4-7,15,19H,3,8-12,14H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate?
[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate has a molecular weight of 508.60 g/mol, XLogP of 4.67, 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-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate is sourced from PubChem (CID 58152224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).