5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid

C12H10ClNO2S — CID 118486195

IUPAC5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid
SMILESCNc1cc(-c2ccc(Cl)cc2)sc1C(=O)O
InChIInChI=1S/C12H10ClNO2S/c1-14-9-6-10(17-11(9)12(15)16)7-2-4-8(13)5-3-7/h2-6,14H,1H3,(H,15,16)
InChIKeyXERVNSNRTGTUBL-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.81
Rot. Bonds3

About 5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid

5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid (PubChem CID 118486195) has the molecular formula C12H10ClNO2S and a molecular weight of 267.74 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid
PubChem CID118486195
Molecular FormulaC12H10ClNO2S
Molecular Weight267.74 g/mol
Exact Mass267.01
IUPAC Name5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid
SMILESCNc1cc(-c2ccc(Cl)cc2)sc1C(=O)O
InChIInChI=1S/C12H10ClNO2S/c1-14-9-6-10(17-11(9)12(15)16)7-2-4-8(13)5-3-7/h2-6,14H,1H3,(H,15,16)
InChIKeyXERVNSNRTGTUBL-UHFFFAOYSA-N
XLogP3.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid (CID 118486195) is 5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid is CNc1cc(-c2ccc(Cl)cc2)sc1C(=O)O.
What is the InChIKey of 5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid?
The InChIKey is XERVNSNRTGTUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S/c1-14-9-6-10(17-11(9)12(15)16)7-2-4-8(13)5-3-7/h2-6,14H,1H3,(H,15,16).
What are the key properties of 5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid?
5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid has a molecular weight of 267.74 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(methylamino)thiophene-2-carboxylic acid is sourced from PubChem (CID 118486195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).