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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Related Compounds

3-(4-bromo-5-chlorothiophen-2-yl)-3-(diethylamino)propanoic acid
CID 102844851
2-[acetyl(propyl)amino]-2-(4-hydroxy-3,5-dimethylphenyl)acetic acid
CID 63704011
3-bromo-2-chloro-5-(1-chlorobutyl)thiophene
CID 102836404
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid
CID 102845011
2-(4-bromo-5-chlorothiophen-2-yl)-2-[2-(diethylamino)ethylamino]acetamide
CID 102840263
2-(4,5-dibromothiophen-2-yl)-2-[ethyl(formyl)amino]acetic acid
CID 102841092
2-[acetyl(propyl)amino]-2-(2,3-difluorophenyl)acetic acid
CID 63704797
(4-bromo-5-chlorothiophen-2-yl)-(1-ethylcyclopropyl)methanol
CID 130553458
5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid
CID 102828955
(3R)-3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanamide
CID 102841382
2-[acetyl(ethyl)amino]-2-(3,5-dichlorophenyl)acetic acid
CID 63702733
2-(2-bromo-5-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
CID 103696836

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).