N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-2-fluorobenzamide

C20H15BrFNO2S — CID 3134279

IUPACN-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-2-fluorobenzamide
SMILESCc1sc(NC(=O)c2ccccc2F)c(C(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C20H15BrFNO2S/c1-11-12(2)26-20(23-19(25)15-5-3-4-6-16(15)22)17(11)18(24)13-7-9-14(21)10-8-13/h3-10H,1-2H3,(H,23,25)
InChIKeyZCXHZKQPMJFBKL-UHFFFAOYSA-N
MW432.31 g/mol
LogP5.75
Rot. Bonds4

About N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-2-fluorobenzamide

N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-2-fluorobenzamide (PubChem CID 3134279) has the molecular formula C20H15BrFNO2S and a molecular weight of 432.31 g/mol. Its IUPAC name is N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-2-fluorobenzamide
PubChem CID3134279
Molecular FormulaC20H15BrFNO2S
Molecular Weight432.31 g/mol
Exact Mass431.00
IUPAC NameN-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-2-fluorobenzamide
SMILESCc1sc(NC(=O)c2ccccc2F)c(C(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C20H15BrFNO2S/c1-11-12(2)26-20(23-19(25)15-5-3-4-6-16(15)22)17(11)18(24)13-7-9-14(21)10-8-13/h3-10H,1-2H3,(H,23,25)
InChIKeyZCXHZKQPMJFBKL-UHFFFAOYSA-N
XLogP5.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.31
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-2-fluorobenzamide (CID 3134279) is N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-2-fluorobenzamide is Cc1sc(NC(=O)c2ccccc2F)c(C(=O)c2ccc(Br)cc2)c1C.
What is the InChIKey of N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-2-fluorobenzamide?
The InChIKey is ZCXHZKQPMJFBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFNO2S/c1-11-12(2)26-20(23-19(25)15-5-3-4-6-16(15)22)17(11)18(24)13-7-9-14(21)10-8-13/h3-10H,1-2H3,(H,23,25).
What are the key properties of N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-2-fluorobenzamide?
N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-2-fluorobenzamide has a molecular weight of 432.31 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 3134279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).