2-[N-[1-(4-bromothiophen-2-yl)ethyl]-4-chloroanilino]acetic acid

C14H13BrClNO2S — CID 107355380

IUPAC2-[N-[1-(4-bromothiophen-2-yl)ethyl]-4-chloroanilino]acetic acid
SMILESCC(c1cc(Br)cs1)N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H13BrClNO2S/c1-9(13-6-10(15)8-20-13)17(7-14(18)19)12-4-2-11(16)3-5-12/h2-6,8-9H,7H2,1H3,(H,18,19)
InChIKeyXRRCJHOXQDUFIV-UHFFFAOYSA-N
MW374.69 g/mol
LogP4.82
Rot. Bonds5

About 2-[N-[1-(4-bromothiophen-2-yl)ethyl]-4-chloroanilino]acetic acid

2-[N-[1-(4-bromothiophen-2-yl)ethyl]-4-chloroanilino]acetic acid (PubChem CID 107355380) has the molecular formula C14H13BrClNO2S and a molecular weight of 374.69 g/mol. Its IUPAC name is 2-[N-[1-(4-bromothiophen-2-yl)ethyl]-4-chloroanilino]acetic acid.

Molecular Properties

Compound Name2-[N-[1-(4-bromothiophen-2-yl)ethyl]-4-chloroanilino]acetic acid
PubChem CID107355380
Molecular FormulaC14H13BrClNO2S
Molecular Weight374.69 g/mol
Exact Mass372.95
IUPAC Name2-[N-[1-(4-bromothiophen-2-yl)ethyl]-4-chloroanilino]acetic acid
SMILESCC(c1cc(Br)cs1)N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H13BrClNO2S/c1-9(13-6-10(15)8-20-13)17(7-14(18)19)12-4-2-11(16)3-5-12/h2-6,8-9H,7H2,1H3,(H,18,19)
InChIKeyXRRCJHOXQDUFIV-UHFFFAOYSA-N
XLogP4.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.69
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[N-[1-(4-bromothiophen-2-yl)ethyl]-4-chloroanilino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid
CID 106758938
2-[N-[1-(5-bromo-2-fluorophenyl)ethyl]anilino]acetic acid
CID 82956987
2-[3-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]anilino]acetic acid
CID 65057697
2-[3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]anilino]acetic acid
CID 65057847
2-(4-chloro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]anilino)acetic acid
CID 60833687
3-[1-(4-bromothiophen-2-yl)ethyl-ethylamino]-2-methylpropanoic acid
CID 107355391
2-[4-chloro-N-[(4-chlorothiophen-2-yl)methyl]anilino]acetic acid
CID 79428121
1-(4-bromothiophen-2-yl)-1-N-[1-(4-chlorophenyl)ethyl]-1-N-methylpropane-1,2-diamine
CID 62979992
2-[3-chloro-N-[1-(2-chlorophenyl)ethyl]anilino]acetic acid
CID 65057794
2-[4-chloro-N-(2-methylpropylcarbamoyl)anilino]acetic acid
CID 61189187
2-(4-chloro-N-[2-(2-methylpropylamino)-2-oxoethyl]anilino)acetic acid
CID 60834961
2-(N-(4-bromobenzoyl)-4-chloroanilino)acetic acid
CID 60825460

Frequently Asked Questions

What is the IUPAC name of 2-[N-[1-(4-bromothiophen-2-yl)ethyl]-4-chloroanilino]acetic acid?
The IUPAC name of 2-[N-[1-(4-bromothiophen-2-yl)ethyl]-4-chloroanilino]acetic acid (CID 107355380) is 2-[N-[1-(4-bromothiophen-2-yl)ethyl]-4-chloroanilino]acetic acid.
What is the SMILES notation for 2-[N-[1-(4-bromothiophen-2-yl)ethyl]-4-chloroanilino]acetic acid?
The canonical SMILES for 2-[N-[1-(4-bromothiophen-2-yl)ethyl]-4-chloroanilino]acetic acid is CC(c1cc(Br)cs1)N(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[N-[1-(4-bromothiophen-2-yl)ethyl]-4-chloroanilino]acetic acid?
The InChIKey is XRRCJHOXQDUFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO2S/c1-9(13-6-10(15)8-20-13)17(7-14(18)19)12-4-2-11(16)3-5-12/h2-6,8-9H,7H2,1H3,(H,18,19).
What are the key properties of 2-[N-[1-(4-bromothiophen-2-yl)ethyl]-4-chloroanilino]acetic acid?
2-[N-[1-(4-bromothiophen-2-yl)ethyl]-4-chloroanilino]acetic acid has a molecular weight of 374.69 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[1-(4-bromothiophen-2-yl)ethyl]-4-chloroanilino]acetic acid is sourced from PubChem (CID 107355380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).