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

C13H11Cl2NO2S — CID 79428121

IUPAC2-[4-chloro-N-[(4-chlorothiophen-2-yl)methyl]anilino]acetic acid
SMILESO=C(O)CN(Cc1cc(Cl)cs1)c1ccc(Cl)cc1
InChIInChI=1S/C13H11Cl2NO2S/c14-9-1-3-11(4-2-9)16(7-13(17)18)6-12-5-10(15)8-19-12/h1-5,8H,6-7H2,(H,17,18)
InChIKeyKCNOEXKACCUWQJ-UHFFFAOYSA-N
MW316.21 g/mol
LogP4.15
Rot. Bonds5

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

2-[4-chloro-N-[(4-chlorothiophen-2-yl)methyl]anilino]acetic acid (PubChem CID 79428121) has the molecular formula C13H11Cl2NO2S and a molecular weight of 316.21 g/mol. Its IUPAC name is 2-[4-chloro-N-[(4-chlorothiophen-2-yl)methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-N-[(4-chlorothiophen-2-yl)methyl]anilino]acetic acid
PubChem CID79428121
Molecular FormulaC13H11Cl2NO2S
Molecular Weight316.21 g/mol
Exact Mass314.99
IUPAC Name2-[4-chloro-N-[(4-chlorothiophen-2-yl)methyl]anilino]acetic acid
SMILESO=C(O)CN(Cc1cc(Cl)cs1)c1ccc(Cl)cc1
InChIInChI=1S/C13H11Cl2NO2S/c14-9-1-3-11(4-2-9)16(7-13(17)18)6-12-5-10(15)8-19-12/h1-5,8H,6-7H2,(H,17,18)
InChIKeyKCNOEXKACCUWQJ-UHFFFAOYSA-N
XLogP4.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-[(4-chlorothiophen-2-yl)methyl]anilino]acetic acid?
The IUPAC name of 2-[4-chloro-N-[(4-chlorothiophen-2-yl)methyl]anilino]acetic acid (CID 79428121) is 2-[4-chloro-N-[(4-chlorothiophen-2-yl)methyl]anilino]acetic acid.
What is the SMILES notation for 2-[4-chloro-N-[(4-chlorothiophen-2-yl)methyl]anilino]acetic acid?
The canonical SMILES for 2-[4-chloro-N-[(4-chlorothiophen-2-yl)methyl]anilino]acetic acid is O=C(O)CN(Cc1cc(Cl)cs1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-chloro-N-[(4-chlorothiophen-2-yl)methyl]anilino]acetic acid?
The InChIKey is KCNOEXKACCUWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2S/c14-9-1-3-11(4-2-9)16(7-13(17)18)6-12-5-10(15)8-19-12/h1-5,8H,6-7H2,(H,17,18).
What are the key properties of 2-[4-chloro-N-[(4-chlorothiophen-2-yl)methyl]anilino]acetic acid?
2-[4-chloro-N-[(4-chlorothiophen-2-yl)methyl]anilino]acetic acid has a molecular weight of 316.21 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-[(4-chlorothiophen-2-yl)methyl]anilino]acetic acid is sourced from PubChem (CID 79428121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).