[2-[2-(3-oxocyclohexen-1-yl)ethenyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate

C19H19NO3S — CID 23880200

IUPAC[2-[2-(3-oxocyclohexen-1-yl)ethenyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1c(C=CC2=CC(=O)CCC2)sc2ccccc12
InChIInChI=1S/C19H19NO3S/c1-20(2)19(22)23-18-15-8-3-4-9-16(15)24-17(18)11-10-13-6-5-7-14(21)12-13/h3-4,8-12H,5-7H2,1-2H3
InChIKeyWSUSQQHLIQHEET-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.65
Rot. Bonds3

About [2-[2-(3-oxocyclohexen-1-yl)ethenyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate

[2-[2-(3-oxocyclohexen-1-yl)ethenyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate (PubChem CID 23880200) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is [2-[2-(3-oxocyclohexen-1-yl)ethenyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[2-(3-oxocyclohexen-1-yl)ethenyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate
PubChem CID23880200
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name[2-[2-(3-oxocyclohexen-1-yl)ethenyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1c(C=CC2=CC(=O)CCC2)sc2ccccc12
InChIInChI=1S/C19H19NO3S/c1-20(2)19(22)23-18-15-8-3-4-9-16(15)24-17(18)11-10-13-6-5-7-14(21)12-13/h3-4,8-12H,5-7H2,1-2H3
InChIKeyWSUSQQHLIQHEET-UHFFFAOYSA-N
XLogP4.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-oxocyclohexen-1-yl)ethenyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate?
The IUPAC name of [2-[2-(3-oxocyclohexen-1-yl)ethenyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate (CID 23880200) is [2-[2-(3-oxocyclohexen-1-yl)ethenyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[2-(3-oxocyclohexen-1-yl)ethenyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[2-(3-oxocyclohexen-1-yl)ethenyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1c(C=CC2=CC(=O)CCC2)sc2ccccc12.
What is the InChIKey of [2-[2-(3-oxocyclohexen-1-yl)ethenyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate?
The InChIKey is WSUSQQHLIQHEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-20(2)19(22)23-18-15-8-3-4-9-16(15)24-17(18)11-10-13-6-5-7-14(21)12-13/h3-4,8-12H,5-7H2,1-2H3.
What are the key properties of [2-[2-(3-oxocyclohexen-1-yl)ethenyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate?
[2-[2-(3-oxocyclohexen-1-yl)ethenyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate has a molecular weight of 341.43 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-oxocyclohexen-1-yl)ethenyl]-1-benzothiophen-3-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 23880200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).