methyl 4-bromo-3-[[2-(3-fluorophenyl)acetyl]amino]thiophene-2-carboxylate

C14H11BrFNO3S — CID 176893696

IUPACmethyl 4-bromo-3-[[2-(3-fluorophenyl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1NC(=O)Cc1cccc(F)c1
InChIInChI=1S/C14H11BrFNO3S/c1-20-14(19)13-12(10(15)7-21-13)17-11(18)6-8-3-2-4-9(16)5-8/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyRSVLCRLWQRNAPS-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.62
Rot. Bonds4

About methyl 4-bromo-3-[[2-(3-fluorophenyl)acetyl]amino]thiophene-2-carboxylate

methyl 4-bromo-3-[[2-(3-fluorophenyl)acetyl]amino]thiophene-2-carboxylate (PubChem CID 176893696) has the molecular formula C14H11BrFNO3S and a molecular weight of 372.22 g/mol. Its IUPAC name is methyl 4-bromo-3-[[2-(3-fluorophenyl)acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-[[2-(3-fluorophenyl)acetyl]amino]thiophene-2-carboxylate
PubChem CID176893696
Molecular FormulaC14H11BrFNO3S
Molecular Weight372.22 g/mol
Exact Mass370.96
IUPAC Namemethyl 4-bromo-3-[[2-(3-fluorophenyl)acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1NC(=O)Cc1cccc(F)c1
InChIInChI=1S/C14H11BrFNO3S/c1-20-14(19)13-12(10(15)7-21-13)17-11(18)6-8-3-2-4-9(16)5-8/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyRSVLCRLWQRNAPS-UHFFFAOYSA-N
XLogP3.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-bromo-3-[(2-phenylacetyl)amino]thiophene-2-carboxylate
CID 176893694
N-(2-amino-6-bromo-4-methylphenyl)-2-(3-fluorophenyl)acetamide
CID 116813640
N-(2,6-dichlorophenyl)-2-(3-fluorophenyl)acetamide
CID 92647585
N-(4-bromo-2,5-difluorophenyl)-2-(3-fluorophenyl)acetamide
CID 103842716
methyl 3-[[2-(4-aminophenyl)acetyl]amino]-4-methylthiophene-2-carboxylate
CID 114914504
2-(3-fluorophenyl)-N-[4-(4-methoxyanilino)phenyl]acetamide
CID 112987540
N-(5-bromo-4-fluoro-2-methylphenyl)-2-(3-fluorophenyl)acetamide
CID 103274575
N-(5-fluoro-2-methoxyphenyl)-2-(3-fluorophenyl)acetamide
CID 110776591
ethyl 2-[[2-(3-fluorophenyl)acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 18102569
N-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)acetamide
CID 43806426
methyl 3-[2-[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]ethynyl]benzoate
CID 18283964
methyl 3-[[2-(3-methoxyphenyl)acetyl]amino]thiophene-2-carboxylate
CID 27805316

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-[[2-(3-fluorophenyl)acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-3-[[2-(3-fluorophenyl)acetyl]amino]thiophene-2-carboxylate (CID 176893696) is methyl 4-bromo-3-[[2-(3-fluorophenyl)acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-[[2-(3-fluorophenyl)acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-3-[[2-(3-fluorophenyl)acetyl]amino]thiophene-2-carboxylate is COC(=O)c1scc(Br)c1NC(=O)Cc1cccc(F)c1.
What is the InChIKey of methyl 4-bromo-3-[[2-(3-fluorophenyl)acetyl]amino]thiophene-2-carboxylate?
The InChIKey is RSVLCRLWQRNAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3S/c1-20-14(19)13-12(10(15)7-21-13)17-11(18)6-8-3-2-4-9(16)5-8/h2-5,7H,6H2,1H3,(H,17,18).
What are the key properties of methyl 4-bromo-3-[[2-(3-fluorophenyl)acetyl]amino]thiophene-2-carboxylate?
methyl 4-bromo-3-[[2-(3-fluorophenyl)acetyl]amino]thiophene-2-carboxylate has a molecular weight of 372.22 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-[[2-(3-fluorophenyl)acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 176893696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).