7-bromo-3-chloro-4-(difluoromethoxy)-N-prop-2-enyl-1-benzothiophene-2-carboxamide

C13H9BrClF2NO2S — CID 4862478

IUPAC7-bromo-3-chloro-4-(difluoromethoxy)-N-prop-2-enyl-1-benzothiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc2c(Br)ccc(OC(F)F)c2c1Cl
InChIInChI=1S/C13H9BrClF2NO2S/c1-2-5-18-12(19)11-9(15)8-7(20-13(16)17)4-3-6(14)10(8)21-11/h2-4,13H,1,5H2,(H,18,19)
InChIKeyQWLPJXQYVFXMQE-UHFFFAOYSA-N
MW396.64 g/mol
LogP4.83
Rot. Bonds5

About 7-bromo-3-chloro-4-(difluoromethoxy)-N-prop-2-enyl-1-benzothiophene-2-carboxamide

7-bromo-3-chloro-4-(difluoromethoxy)-N-prop-2-enyl-1-benzothiophene-2-carboxamide (PubChem CID 4862478) has the molecular formula C13H9BrClF2NO2S and a molecular weight of 396.64 g/mol. Its IUPAC name is 7-bromo-3-chloro-4-(difluoromethoxy)-N-prop-2-enyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name7-bromo-3-chloro-4-(difluoromethoxy)-N-prop-2-enyl-1-benzothiophene-2-carboxamide
PubChem CID4862478
Molecular FormulaC13H9BrClF2NO2S
Molecular Weight396.64 g/mol
Exact Mass394.92
IUPAC Name7-bromo-3-chloro-4-(difluoromethoxy)-N-prop-2-enyl-1-benzothiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc2c(Br)ccc(OC(F)F)c2c1Cl
InChIInChI=1S/C13H9BrClF2NO2S/c1-2-5-18-12(19)11-9(15)8-7(20-13(16)17)4-3-6(14)10(8)21-11/h2-4,13H,1,5H2,(H,18,19)
InChIKeyQWLPJXQYVFXMQE-UHFFFAOYSA-N
XLogP4.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.64
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,4,6-trichloro-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 47100241
3-chloro-5-methoxy-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 19225566
3-chloro-6-methoxy-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 34315616
1-[(2-bromo-4-chlorobenzoyl)amino]-3-prop-2-enylurea
CID 59536782
3-chloro-4-(difluoromethoxy)-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 23653649
N-(5-bromo-2-pyridinyl)-3-chloro-4-(difluoromethoxy)-1-benzothiophene-2-carboxamide
CID 19580855
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-prop-2-enylthiourea
CID 2170795
2-(2,3-dichloro-4-sulfamoylphenoxy)-N-prop-2-enylpropanamide
CID 82911197
2-[[(2S)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-N-prop-2-enylbenzamide
CID 38932839
3-bromo-4-(2-methoxyethoxy)-N-prop-2-enylbenzamide
CID 15943188
3-chloro-4,7-difluoro-N-[[5-[4-(1-hydroxyethyl)phenyl]-2-methoxyphenyl]methyl]-1-benzothiophene-2-carboxamide
CID 143669974
methyl 2-[2,3-dibromo-6-(difluoromethoxy)phenyl]acetate
CID 134634019

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-chloro-4-(difluoromethoxy)-N-prop-2-enyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 7-bromo-3-chloro-4-(difluoromethoxy)-N-prop-2-enyl-1-benzothiophene-2-carboxamide (CID 4862478) is 7-bromo-3-chloro-4-(difluoromethoxy)-N-prop-2-enyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 7-bromo-3-chloro-4-(difluoromethoxy)-N-prop-2-enyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 7-bromo-3-chloro-4-(difluoromethoxy)-N-prop-2-enyl-1-benzothiophene-2-carboxamide is C=CCNC(=O)c1sc2c(Br)ccc(OC(F)F)c2c1Cl.
What is the InChIKey of 7-bromo-3-chloro-4-(difluoromethoxy)-N-prop-2-enyl-1-benzothiophene-2-carboxamide?
The InChIKey is QWLPJXQYVFXMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClF2NO2S/c1-2-5-18-12(19)11-9(15)8-7(20-13(16)17)4-3-6(14)10(8)21-11/h2-4,13H,1,5H2,(H,18,19).
What are the key properties of 7-bromo-3-chloro-4-(difluoromethoxy)-N-prop-2-enyl-1-benzothiophene-2-carboxamide?
7-bromo-3-chloro-4-(difluoromethoxy)-N-prop-2-enyl-1-benzothiophene-2-carboxamide has a molecular weight of 396.64 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-chloro-4-(difluoromethoxy)-N-prop-2-enyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4862478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).