3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid

C11H15ClN2O2S — CID 18376624

IUPAC3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCN1CCN(Cc2csc(C(=O)O)c2Cl)CC1
InChIInChI=1S/C11H15ClN2O2S/c1-13-2-4-14(5-3-13)6-8-7-17-10(9(8)12)11(15)16/h7H,2-6H2,1H3,(H,15,16)
InChIKeyJYPRIWPNSUEHEW-UHFFFAOYSA-N
MW274.77 g/mol
LogP1.85
Rot. Bonds3

About 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid

3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 18376624) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID18376624
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Name3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCN1CCN(Cc2csc(C(=O)O)c2Cl)CC1
InChIInChI=1S/C11H15ClN2O2S/c1-13-2-4-14(5-3-13)6-8-7-17-10(9(8)12)11(15)16/h7H,2-6H2,1H3,(H,15,16)
InChIKeyJYPRIWPNSUEHEW-UHFFFAOYSA-N
XLogP1.85
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid (CID 18376624) is 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid is CN1CCN(Cc2csc(C(=O)O)c2Cl)CC1.
What is the InChIKey of 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is JYPRIWPNSUEHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c1-13-2-4-14(5-3-13)6-8-7-17-10(9(8)12)11(15)16/h7H,2-6H2,1H3,(H,15,16).
What are the key properties of 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid?
3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 274.77 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 18376624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).