N-(4-bromo-3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

C15H13BrClNOS — CID 107620591

IUPACN-(4-bromo-3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESO=C(Nc1ccc(Br)c(Cl)c1)C1CCCc2sccc21
InChIInChI=1S/C15H13BrClNOS/c16-12-5-4-9(8-13(12)17)18-15(19)11-2-1-3-14-10(11)6-7-20-14/h4-8,11H,1-3H2,(H,18,19)
InChIKeyZWDVEJOBUOCFHF-UHFFFAOYSA-N
MW370.70 g/mol
LogP5.22
Rot. Bonds2

About N-(4-bromo-3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

N-(4-bromo-3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (PubChem CID 107620591) has the molecular formula C15H13BrClNOS and a molecular weight of 370.70 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
PubChem CID107620591
Molecular FormulaC15H13BrClNOS
Molecular Weight370.70 g/mol
Exact Mass368.96
IUPAC NameN-(4-bromo-3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESO=C(Nc1ccc(Br)c(Cl)c1)C1CCCc2sccc21
InChIInChI=1S/C15H13BrClNOS/c16-12-5-4-9(8-13(12)17)18-15(19)11-2-1-3-14-10(11)6-7-20-14/h4-8,11H,1-3H2,(H,18,19)
InChIKeyZWDVEJOBUOCFHF-UHFFFAOYSA-N
XLogP5.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.70
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-bromo-5-chloro-4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 104724093
N-(3-bromo-2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 103820362
cis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114093284
N-(4-bromo-3-chlorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 103824877
N-(4-bromo-3-chlorophenyl)thiolane-3-carboxamide
CID 103824576
(2R)-N-(4-bromo-3-chlorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 103824880
N-(4-bromo-3-chlorophenyl)oxane-2-carboxamide
CID 103824509
(2R)-N-(4-bromo-3-chlorophenyl)piperidine-2-carboxamide
CID 107620300
N-(4-bromo-3-chlorophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107620593
N-(4-bromo-3-chlorophenyl)azepane-2-carboxamide
CID 107620238
2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 107618657
N-(4-bromo-3-chlorophenyl)cyclohex-3-ene-1-carboxamide
CID 103824527

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The IUPAC name of N-(4-bromo-3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (CID 107620591) is N-(4-bromo-3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is O=C(Nc1ccc(Br)c(Cl)c1)C1CCCc2sccc21.
What is the InChIKey of N-(4-bromo-3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The InChIKey is ZWDVEJOBUOCFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNOS/c16-12-5-4-9(8-13(12)17)18-15(19)11-2-1-3-14-10(11)6-7-20-14/h4-8,11H,1-3H2,(H,18,19).
What are the key properties of N-(4-bromo-3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
N-(4-bromo-3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide has a molecular weight of 370.70 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 107620591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).