[1-(1-benzothiophen-3-yl)-2,2-difluoroethenyl] N,N-diethylcarbamate

C15H15F2NO2S — CID 62706866

IUPAC[1-(1-benzothiophen-3-yl)-2,2-difluoroethenyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC(=C(F)F)c1csc2ccccc12
InChIInChI=1S/C15H15F2NO2S/c1-3-18(4-2)15(19)20-13(14(16)17)11-9-21-12-8-6-5-7-10(11)12/h5-9H,3-4H2,1-2H3
InChIKeyTVVFICRFJNIEKS-UHFFFAOYSA-N
MW311.35 g/mol
LogP4.94
Rot. Bonds4

About [1-(1-benzothiophen-3-yl)-2,2-difluoroethenyl] N,N-diethylcarbamate

[1-(1-benzothiophen-3-yl)-2,2-difluoroethenyl] N,N-diethylcarbamate (PubChem CID 62706866) has the molecular formula C15H15F2NO2S and a molecular weight of 311.35 g/mol. Its IUPAC name is [1-(1-benzothiophen-3-yl)-2,2-difluoroethenyl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[1-(1-benzothiophen-3-yl)-2,2-difluoroethenyl] N,N-diethylcarbamate
PubChem CID62706866
Molecular FormulaC15H15F2NO2S
Molecular Weight311.35 g/mol
Exact Mass311.08
IUPAC Name[1-(1-benzothiophen-3-yl)-2,2-difluoroethenyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC(=C(F)F)c1csc2ccccc12
InChIInChI=1S/C15H15F2NO2S/c1-3-18(4-2)15(19)20-13(14(16)17)11-9-21-12-8-6-5-7-10(11)12/h5-9H,3-4H2,1-2H3
InChIKeyTVVFICRFJNIEKS-UHFFFAOYSA-N
XLogP4.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzothiophen-3-yl)ethanone;N,N-dimethylethanamine
CID 142071955
N-ethyl-N-(3-hydroxypropyl)-1-benzothiophene-3-carboxamide
CID 115771813
3-[1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid
CID 62827586
ethyl 1-benzothiophene-3-carboxylate
CID 898679
1-(1-benzothiophene-3-carbonylamino)-1-ethylthiourea
CID 22301185
2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid
CID 63650829
N-ethyl-N-(3-fluorophenyl)-1-benzothiophene-3-carboxamide
CID 112817546
N-butyl-N-(2-hydroxyethyl)-1-benzothiophene-3-carboxamide
CID 54942944
N-[3-(methylamino)propyl]-1-benzothiophene-3-carboxamide
CID 55012748
S-methyl 1-benzothiophene-3-carbothioate
CID 119090486
2-(1-benzothiophen-3-yl)-N-(2,2-dimethoxyethyl)-N-ethylacetamide
CID 136559478
2-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-one
CID 23618738

Frequently Asked Questions

What is the IUPAC name of [1-(1-benzothiophen-3-yl)-2,2-difluoroethenyl] N,N-diethylcarbamate?
The IUPAC name of [1-(1-benzothiophen-3-yl)-2,2-difluoroethenyl] N,N-diethylcarbamate (CID 62706866) is [1-(1-benzothiophen-3-yl)-2,2-difluoroethenyl] N,N-diethylcarbamate.
What is the SMILES notation for [1-(1-benzothiophen-3-yl)-2,2-difluoroethenyl] N,N-diethylcarbamate?
The canonical SMILES for [1-(1-benzothiophen-3-yl)-2,2-difluoroethenyl] N,N-diethylcarbamate is CCN(CC)C(=O)OC(=C(F)F)c1csc2ccccc12.
What is the InChIKey of [1-(1-benzothiophen-3-yl)-2,2-difluoroethenyl] N,N-diethylcarbamate?
The InChIKey is TVVFICRFJNIEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2S/c1-3-18(4-2)15(19)20-13(14(16)17)11-9-21-12-8-6-5-7-10(11)12/h5-9H,3-4H2,1-2H3.
What are the key properties of [1-(1-benzothiophen-3-yl)-2,2-difluoroethenyl] N,N-diethylcarbamate?
[1-(1-benzothiophen-3-yl)-2,2-difluoroethenyl] N,N-diethylcarbamate has a molecular weight of 311.35 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-benzothiophen-3-yl)-2,2-difluoroethenyl] N,N-diethylcarbamate is sourced from PubChem (CID 62706866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).