N-(5-bromo-2-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide

C22H17BrN2OS — CID 110500759

IUPACN-(5-bromo-2-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(Cc2c(C(=O)Nc3ccc(Br)cn3)sc3ccccc23)cc1
InChIInChI=1S/C22H17BrN2OS/c1-14-6-8-15(9-7-14)12-18-17-4-2-3-5-19(17)27-21(18)22(26)25-20-11-10-16(23)13-24-20/h2-11,13H,12H2,1H3,(H,24,25,26)
InChIKeyOOLRIRNZVPWDFY-UHFFFAOYSA-N
MW437.36 g/mol
LogP6.21
Rot. Bonds4

About N-(5-bromo-2-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide

N-(5-bromo-2-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 110500759) has the molecular formula C22H17BrN2OS and a molecular weight of 437.36 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID110500759
Molecular FormulaC22H17BrN2OS
Molecular Weight437.36 g/mol
Exact Mass436.02
IUPAC NameN-(5-bromo-2-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(Cc2c(C(=O)Nc3ccc(Br)cn3)sc3ccccc23)cc1
InChIInChI=1S/C22H17BrN2OS/c1-14-6-8-15(9-7-14)12-18-17-4-2-3-5-19(17)27-21(18)22(26)25-20-11-10-16(23)13-24-20/h2-11,13H,12H2,1H3,(H,24,25,26)
InChIKeyOOLRIRNZVPWDFY-UHFFFAOYSA-N
XLogP6.21
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.36
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500728
N-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500746
N-(2,6-difluorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500743
N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500611
N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500598
3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 110496991
3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide
CID 110496960
methyl 4-(4-bromophenyl)-5-ethyl-2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]thiophene-3-carboxylate
CID 110503288
N-(5-chloro-2-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500604
N-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500725
3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500632
4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500716

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 110500759) is N-(5-bromo-2-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide is Cc1ccc(Cc2c(C(=O)Nc3ccc(Br)cn3)sc3ccccc23)cc1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is OOLRIRNZVPWDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2OS/c1-14-6-8-15(9-7-14)12-18-17-4-2-3-5-19(17)27-21(18)22(26)25-20-11-10-16(23)13-24-20/h2-11,13H,12H2,1H3,(H,24,25,26).
What are the key properties of N-(5-bromo-2-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
N-(5-bromo-2-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 437.36 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110500759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).