methyl 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate

C15H13BrFNO3S — CID 16566495

IUPACmethyl 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Br)cc2F)sc(C)c1C
InChIInChI=1S/C15H13BrFNO3S/c1-7-8(2)22-14(12(7)15(20)21-3)18-13(19)10-5-4-9(16)6-11(10)17/h4-6H,1-3H3,(H,18,19)
InChIKeyWJTVIMGGEDHCOM-UHFFFAOYSA-N
MW386.24 g/mol
LogP4.31
Rot. Bonds3

About methyl 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 16566495) has the molecular formula C15H13BrFNO3S and a molecular weight of 386.24 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID16566495
Molecular FormulaC15H13BrFNO3S
Molecular Weight386.24 g/mol
Exact Mass384.98
IUPAC Namemethyl 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(Br)cc2F)sc(C)c1C
InChIInChI=1S/C15H13BrFNO3S/c1-7-8(2)22-14(12(7)15(20)21-3)18-13(19)10-5-4-9(16)6-11(10)17/h4-6H,1-3H3,(H,18,19)
InChIKeyWJTVIMGGEDHCOM-UHFFFAOYSA-N
XLogP4.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(5-fluoro-2-methylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 33075863
methyl 2-[(2,4-dimethylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 7287254
ethyl 2-[(2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 759965
methyl 2-[(2,5-dimethylfuran-3-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 16649201
4-O-ethyl 2-O-methyl 5-[(5-bromo-2-chlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1327584
propan-2-yl 2-[(5-chloro-2-methoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 5185070
methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1245265
2-[(2,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 29280549
ethyl 2-[(2,6-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 78771957
methyl 2-[(6-bromo-2-oxochromene-3-carbonyl)amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19227473
4-bromo-N-[3-(4-bromobenzoyl)-4,5-dimethylthiophen-2-yl]benzamide
CID 3165980
4-bromo-N-(2,6-dimethylphenyl)-2-fluorobenzamide
CID 18089577

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 16566495) is methyl 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc(Br)cc2F)sc(C)c1C.
What is the InChIKey of methyl 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is WJTVIMGGEDHCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO3S/c1-7-8(2)22-14(12(7)15(20)21-3)18-13(19)10-5-4-9(16)6-11(10)17/h4-6H,1-3H3,(H,18,19).
What are the key properties of methyl 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 386.24 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 16566495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).