N-(2-bromo-5-chloro-4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

C16H15BrClNOS — CID 104724093

IUPACN-(2-bromo-5-chloro-4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESCc1cc(Br)c(NC(=O)C2CCCc3sccc32)cc1Cl
InChIInChI=1S/C16H15BrClNOS/c1-9-7-12(17)14(8-13(9)18)19-16(20)11-3-2-4-15-10(11)5-6-21-15/h5-8,11H,2-4H2,1H3,(H,19,20)
InChIKeyOKNSOXIMDMYQCR-UHFFFAOYSA-N
MW384.73 g/mol
LogP5.53
Rot. Bonds2

About N-(2-bromo-5-chloro-4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide

N-(2-bromo-5-chloro-4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (PubChem CID 104724093) has the molecular formula C16H15BrClNOS and a molecular weight of 384.73 g/mol. Its IUPAC name is N-(2-bromo-5-chloro-4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-5-chloro-4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
PubChem CID104724093
Molecular FormulaC16H15BrClNOS
Molecular Weight384.73 g/mol
Exact Mass382.97
IUPAC NameN-(2-bromo-5-chloro-4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
SMILESCc1cc(Br)c(NC(=O)C2CCCc3sccc32)cc1Cl
InChIInChI=1S/C16H15BrClNOS/c1-9-7-12(17)14(8-13(9)18)19-16(20)11-3-2-4-15-10(11)5-6-21-15/h5-8,11H,2-4H2,1H3,(H,19,20)
InChIKeyOKNSOXIMDMYQCR-UHFFFAOYSA-N
XLogP5.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.73
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-chloro-4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The IUPAC name of N-(2-bromo-5-chloro-4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide (CID 104724093) is N-(2-bromo-5-chloro-4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide.
What is the SMILES notation for N-(2-bromo-5-chloro-4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The canonical SMILES for N-(2-bromo-5-chloro-4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is Cc1cc(Br)c(NC(=O)C2CCCc3sccc32)cc1Cl.
What is the InChIKey of N-(2-bromo-5-chloro-4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
The InChIKey is OKNSOXIMDMYQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNOS/c1-9-7-12(17)14(8-13(9)18)19-16(20)11-3-2-4-15-10(11)5-6-21-15/h5-8,11H,2-4H2,1H3,(H,19,20).
What are the key properties of N-(2-bromo-5-chloro-4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide?
N-(2-bromo-5-chloro-4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide has a molecular weight of 384.73 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-chloro-4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 104724093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).