4-bromo-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide

C21H16BrN3OS — CID 69000757

IUPAC4-bromo-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
SMILESCc1c(Br)csc1C(=O)Nc1ccccc1/C=C/c1n[nH]c2ccccc12
InChIInChI=1S/C21H16BrN3OS/c1-13-16(22)12-27-20(13)21(26)23-17-8-4-2-6-14(17)10-11-19-15-7-3-5-9-18(15)24-25-19/h2-12H,1H3,(H,23,26)(H,24,25)/b11-10+
InChIKeyXBJDFZKZFDCUHW-ZHACJKMWSA-N
MW438.35 g/mol
LogP6.12
Rot. Bonds4

About 4-bromo-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide

4-bromo-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 69000757) has the molecular formula C21H16BrN3OS and a molecular weight of 438.35 g/mol. Its IUPAC name is 4-bromo-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
PubChem CID69000757
Molecular FormulaC21H16BrN3OS
Molecular Weight438.35 g/mol
Exact Mass437.02
IUPAC Name4-bromo-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide
SMILESCc1c(Br)csc1C(=O)Nc1ccccc1/C=C/c1n[nH]c2ccccc12
InChIInChI=1S/C21H16BrN3OS/c1-13-16(22)12-27-20(13)21(26)23-17-8-4-2-6-14(17)10-11-19-15-7-3-5-9-18(15)24-25-19/h2-12H,1H3,(H,23,26)(H,24,25)/b11-10+
InChIKeyXBJDFZKZFDCUHW-ZHACJKMWSA-N
XLogP6.12
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.35
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-5-methylthiophene-2-carboxamide
CID 68999169
5-bromo-N-[2-[2-(1H-indazol-3-yl)ethenyl]phenyl]thiophene-2-carboxamide
CID 68999664
5-acetamido-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]thiophene-2-carboxamide
CID 68999027
N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-4-methylsulfanylbenzamide
CID 68999306
4-formyl-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]benzamide
CID 86628199
N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]thieno[3,2-b]thiophene-5-carboxamide
CID 68998412
N-[2-[2-(1H-indazol-3-yl)ethenyl]phenyl]thieno[3,2-b]thiophene-5-carboxamide
CID 68998416
4-[(E)-2-(1H-indazol-3-yl)ethenyl]-3-[(3-methylthiophene-2-carbonyl)amino]benzoic acid
CID 68999288
N-[2-[2-(1H-indazol-3-yl)ethenyl]phenyl]cyclobutanecarboxamide
CID 68999694
N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthiophene-2-carboxamide
CID 69002452
2-[2-(1H-indazol-3-yl)ethenyl]-N-phenylbenzamide
CID 68996590
3-[2-(2-methylphenyl)ethenyl]-1H-indazole
CID 69049104

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide (CID 69000757) is 4-bromo-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide is Cc1c(Br)csc1C(=O)Nc1ccccc1/C=C/c1n[nH]c2ccccc12.
What is the InChIKey of 4-bromo-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is XBJDFZKZFDCUHW-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H16BrN3OS/c1-13-16(22)12-27-20(13)21(26)23-17-8-4-2-6-14(17)10-11-19-15-7-3-5-9-18(15)24-25-19/h2-12H,1H3,(H,23,26)(H,24,25)/b11-10+.
What are the key properties of 4-bromo-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide?
4-bromo-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 438.35 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 69000757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).