2-[acetyl(propyl)amino]-2-(4-bromo-5-chlorothiophen-2-yl)acetic acid

C11H13BrClNO3S — CID 102841065

IUPAC2-[acetyl(propyl)amino]-2-(4-bromo-5-chlorothiophen-2-yl)acetic acid
SMILESCCCN(C(C)=O)C(C(=O)O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C11H13BrClNO3S/c1-3-4-14(6(2)15)9(11(16)17)8-5-7(12)10(13)18-8/h5,9H,3-4H2,1-2H3,(H,16,17)
InChIKeyZOZIUFHCOZAWIR-UHFFFAOYSA-N
MW354.65 g/mol
LogP3.55
Rot. Bonds5

About 2-[acetyl(propyl)amino]-2-(4-bromo-5-chlorothiophen-2-yl)acetic acid

2-[acetyl(propyl)amino]-2-(4-bromo-5-chlorothiophen-2-yl)acetic acid (PubChem CID 102841065) has the molecular formula C11H13BrClNO3S and a molecular weight of 354.65 g/mol. Its IUPAC name is 2-[acetyl(propyl)amino]-2-(4-bromo-5-chlorothiophen-2-yl)acetic acid.

Molecular Properties

Compound Name2-[acetyl(propyl)amino]-2-(4-bromo-5-chlorothiophen-2-yl)acetic acid
PubChem CID102841065
Molecular FormulaC11H13BrClNO3S
Molecular Weight354.65 g/mol
Exact Mass352.95
IUPAC Name2-[acetyl(propyl)amino]-2-(4-bromo-5-chlorothiophen-2-yl)acetic acid
SMILESCCCN(C(C)=O)C(C(=O)O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C11H13BrClNO3S/c1-3-4-14(6(2)15)9(11(16)17)8-5-7(12)10(13)18-8/h5,9H,3-4H2,1-2H3,(H,16,17)
InChIKeyZOZIUFHCOZAWIR-UHFFFAOYSA-N
XLogP3.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.65
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(propyl)amino]-2-(4-bromo-5-chlorothiophen-2-yl)acetic acid?
The IUPAC name of 2-[acetyl(propyl)amino]-2-(4-bromo-5-chlorothiophen-2-yl)acetic acid (CID 102841065) is 2-[acetyl(propyl)amino]-2-(4-bromo-5-chlorothiophen-2-yl)acetic acid.
What is the SMILES notation for 2-[acetyl(propyl)amino]-2-(4-bromo-5-chlorothiophen-2-yl)acetic acid?
The canonical SMILES for 2-[acetyl(propyl)amino]-2-(4-bromo-5-chlorothiophen-2-yl)acetic acid is CCCN(C(C)=O)C(C(=O)O)c1cc(Br)c(Cl)s1.
What is the InChIKey of 2-[acetyl(propyl)amino]-2-(4-bromo-5-chlorothiophen-2-yl)acetic acid?
The InChIKey is ZOZIUFHCOZAWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO3S/c1-3-4-14(6(2)15)9(11(16)17)8-5-7(12)10(13)18-8/h5,9H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 2-[acetyl(propyl)amino]-2-(4-bromo-5-chlorothiophen-2-yl)acetic acid?
2-[acetyl(propyl)amino]-2-(4-bromo-5-chlorothiophen-2-yl)acetic acid has a molecular weight of 354.65 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(propyl)amino]-2-(4-bromo-5-chlorothiophen-2-yl)acetic acid is sourced from PubChem (CID 102841065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).