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

C27H30N4O5S — CID 58152357

IUPAC[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate
SMILESCCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(COC(=O)NCc1conc1C)C2
InChIInChI=1S/C27H30N4O5S/c1-3-34-23-7-5-4-6-19(23)9-11-25(32)30-26-22(13-28)21-10-8-18(12-24(21)37-26)15-35-27(33)29-14-20-16-36-31-17(20)2/h4-7,16,18H,3,8-12,14-15H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyLXCYOOXVGDPUAM-UHFFFAOYSA-N
MW522.63 g/mol
LogP4.92
Rot. Bonds10

About [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 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]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate (PubChem CID 58152357) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 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]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate
PubChem CID58152357
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC Name[3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate
SMILESCCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(COC(=O)NCc1conc1C)C2
InChIInChI=1S/C27H30N4O5S/c1-3-34-23-7-5-4-6-19(23)9-11-25(32)30-26-22(13-28)21-10-8-18(12-24(21)37-26)15-35-27(33)29-14-20-16-36-31-17(20)2/h4-7,16,18H,3,8-12,14-15H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyLXCYOOXVGDPUAM-UHFFFAOYSA-N
XLogP4.92
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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]methyl 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]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate (CID 58152357) is [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 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]methyl 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]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate is CCOc1ccccc1CCC(=O)Nc1sc2c(c1C#N)CCC(COC(=O)NCc1conc1C)C2.
What is the InChIKey of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate?
The InChIKey is LXCYOOXVGDPUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-3-34-23-7-5-4-6-19(23)9-11-25(32)30-26-22(13-28)21-10-8-18(12-24(21)37-26)15-35-27(33)29-14-20-16-36-31-17(20)2/h4-7,16,18H,3,8-12,14-15H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of [3-cyano-2-[3-(2-ethoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl 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]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate has a molecular weight of 522.63 g/mol, XLogP of 4.92, 10 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]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate is sourced from PubChem (CID 58152357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).