2-[N-[(4-bromo-5-chlorothiophen-2-yl)methyl]anilino]acetic acid

C13H11BrClNO2S — CID 102844970

IUPAC2-[N-[(4-bromo-5-chlorothiophen-2-yl)methyl]anilino]acetic acid
SMILESO=C(O)CN(Cc1cc(Br)c(Cl)s1)c1ccccc1
InChIInChI=1S/C13H11BrClNO2S/c14-11-6-10(19-13(11)15)7-16(8-12(17)18)9-4-2-1-3-5-9/h1-6H,7-8H2,(H,17,18)
InChIKeyLPUGBBYBFMSIMA-UHFFFAOYSA-N
MW360.66 g/mol
LogP4.26
Rot. Bonds5

About 2-[N-[(4-bromo-5-chlorothiophen-2-yl)methyl]anilino]acetic acid

2-[N-[(4-bromo-5-chlorothiophen-2-yl)methyl]anilino]acetic acid (PubChem CID 102844970) has the molecular formula C13H11BrClNO2S and a molecular weight of 360.66 g/mol. Its IUPAC name is 2-[N-[(4-bromo-5-chlorothiophen-2-yl)methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[(4-bromo-5-chlorothiophen-2-yl)methyl]anilino]acetic acid
PubChem CID102844970
Molecular FormulaC13H11BrClNO2S
Molecular Weight360.66 g/mol
Exact Mass358.94
IUPAC Name2-[N-[(4-bromo-5-chlorothiophen-2-yl)methyl]anilino]acetic acid
SMILESO=C(O)CN(Cc1cc(Br)c(Cl)s1)c1ccccc1
InChIInChI=1S/C13H11BrClNO2S/c14-11-6-10(19-13(11)15)7-16(8-12(17)18)9-4-2-1-3-5-9/h1-6H,7-8H2,(H,17,18)
InChIKeyLPUGBBYBFMSIMA-UHFFFAOYSA-N
XLogP4.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.66
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]acetic acid
CID 102844923
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid
CID 102845170
2-[N-[(5-methylthiophen-2-yl)methyl]anilino]acetic acid
CID 65059622
2-[N-[(4-bromo-2-chlorophenyl)methyl]anilino]acetic acid
CID 104573758
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid
CID 102845011
2-[4-chloro-N-[(4-chlorothiophen-2-yl)methyl]anilino]acetic acid
CID 79428121
2-[N-[(3-bromofuran-2-yl)methyl]-3-chloroanilino]acetic acid
CID 106889515
3-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]propanoic acid
CID 102845004
2-[N-[(2-chloro-6-hydroxyphenyl)methyl]anilino]acetic acid
CID 114322179
2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid
CID 60840253
2-[N-(2-fluoroethyl)anilino]acetic acid
CID 80695763
2-[N-[(2-amino-5-bromo-3-pyridinyl)methyl]anilino]acetic acid
CID 123270063

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(4-bromo-5-chlorothiophen-2-yl)methyl]anilino]acetic acid?
The IUPAC name of 2-[N-[(4-bromo-5-chlorothiophen-2-yl)methyl]anilino]acetic acid (CID 102844970) is 2-[N-[(4-bromo-5-chlorothiophen-2-yl)methyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-[(4-bromo-5-chlorothiophen-2-yl)methyl]anilino]acetic acid?
The canonical SMILES for 2-[N-[(4-bromo-5-chlorothiophen-2-yl)methyl]anilino]acetic acid is O=C(O)CN(Cc1cc(Br)c(Cl)s1)c1ccccc1.
What is the InChIKey of 2-[N-[(4-bromo-5-chlorothiophen-2-yl)methyl]anilino]acetic acid?
The InChIKey is LPUGBBYBFMSIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO2S/c14-11-6-10(19-13(11)15)7-16(8-12(17)18)9-4-2-1-3-5-9/h1-6H,7-8H2,(H,17,18).
What are the key properties of 2-[N-[(4-bromo-5-chlorothiophen-2-yl)methyl]anilino]acetic acid?
2-[N-[(4-bromo-5-chlorothiophen-2-yl)methyl]anilino]acetic acid has a molecular weight of 360.66 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(4-bromo-5-chlorothiophen-2-yl)methyl]anilino]acetic acid is sourced from PubChem (CID 102844970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).