3-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]-2-phenylpropanoic acid

C16H16BrNO4S — CID 119254521

IUPAC3-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]-2-phenylpropanoic acid
SMILESCOc1c(C(=O)NCC(C(=O)O)c2ccccc2)sc(C)c1Br
InChIInChI=1S/C16H16BrNO4S/c1-9-12(17)13(22-2)14(23-9)15(19)18-8-11(16(20)21)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNSEVPKCERZTZOW-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.43
Rot. Bonds6

About 3-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]-2-phenylpropanoic acid

3-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]-2-phenylpropanoic acid (PubChem CID 119254521) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is 3-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]-2-phenylpropanoic acid
PubChem CID119254521
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Name3-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]-2-phenylpropanoic acid
SMILESCOc1c(C(=O)NCC(C(=O)O)c2ccccc2)sc(C)c1Br
InChIInChI=1S/C16H16BrNO4S/c1-9-12(17)13(22-2)14(23-9)15(19)18-8-11(16(20)21)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNSEVPKCERZTZOW-UHFFFAOYSA-N
XLogP3.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]-2-phenylpropanoic acid (CID 119254521) is 3-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]-2-phenylpropanoic acid is COc1c(C(=O)NCC(C(=O)O)c2ccccc2)sc(C)c1Br.
What is the InChIKey of 3-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]-2-phenylpropanoic acid?
The InChIKey is NSEVPKCERZTZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-9-12(17)13(22-2)14(23-9)15(19)18-8-11(16(20)21)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]-2-phenylpropanoic acid?
3-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]-2-phenylpropanoic acid has a molecular weight of 398.28 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-methoxy-5-methylthiophene-2-carbonyl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 119254521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).