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

C24H24N4O4S — CID 58152174

IUPAC[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate
SMILESCC(CC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NCc1ccno1)C2)c1ccccc1
InChIInChI=1S/C24H24N4O4S/c1-15(16-5-3-2-4-6-16)11-22(29)28-23-20(13-25)19-8-7-17(12-21(19)33-23)31-24(30)26-14-18-9-10-27-32-18/h2-6,9-10,15,17H,7-8,11-12,14H2,1H3,(H,26,30)(H,28,29)
InChIKeyFGPXSVSCJDNQKI-UHFFFAOYSA-N
MW464.55 g/mol
LogP4.52
Rot. Bonds7

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

[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate (PubChem CID 58152174) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate.

Molecular Properties

Compound Name[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate
PubChem CID58152174
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate
SMILESCC(CC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NCc1ccno1)C2)c1ccccc1
InChIInChI=1S/C24H24N4O4S/c1-15(16-5-3-2-4-6-16)11-22(29)28-23-20(13-25)19-8-7-17(12-21(19)33-23)31-24(30)26-14-18-9-10-27-32-18/h2-6,9-10,15,17H,7-8,11-12,14H2,1H3,(H,26,30)(H,28,29)
InChIKeyFGPXSVSCJDNQKI-UHFFFAOYSA-N
XLogP4.52
TPSA117.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate?
The IUPAC name of [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate (CID 58152174) is [3-cyano-2-(3-phenylbutanoylamino)-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-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate?
The canonical SMILES for [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate is CC(CC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NCc1ccno1)C2)c1ccccc1.
What is the InChIKey of [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate?
The InChIKey is FGPXSVSCJDNQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-15(16-5-3-2-4-6-16)11-22(29)28-23-20(13-25)19-8-7-17(12-21(19)33-23)31-24(30)26-14-18-9-10-27-32-18/h2-6,9-10,15,17H,7-8,11-12,14H2,1H3,(H,26,30)(H,28,29).
What are the key properties of [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate?
[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate has a molecular weight of 464.55 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate is sourced from PubChem (CID 58152174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).