2-[(5-chlorothiophen-2-yl)methyl-cyclopentylamino]acetic acid

C12H16ClNO2S — CID 60834283

IUPAC2-[(5-chlorothiophen-2-yl)methyl-cyclopentylamino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Cl)s1)C1CCCC1
InChIInChI=1S/C12H16ClNO2S/c13-11-6-5-10(17-11)7-14(8-12(15)16)9-3-1-2-4-9/h5-6,9H,1-4,7-8H2,(H,15,16)
InChIKeyICAWYPSPPOQJEN-UHFFFAOYSA-N
MW273.78 g/mol
LogP3.23
Rot. Bonds5

About 2-[(5-chlorothiophen-2-yl)methyl-cyclopentylamino]acetic acid

2-[(5-chlorothiophen-2-yl)methyl-cyclopentylamino]acetic acid (PubChem CID 60834283) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl-cyclopentylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methyl-cyclopentylamino]acetic acid
PubChem CID60834283
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl-cyclopentylamino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Cl)s1)C1CCCC1
InChIInChI=1S/C12H16ClNO2S/c13-11-6-5-10(17-11)7-14(8-12(15)16)9-3-1-2-4-9/h5-6,9H,1-4,7-8H2,(H,15,16)
InChIKeyICAWYPSPPOQJEN-UHFFFAOYSA-N
XLogP3.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-cyclopentylamino]acetic acid?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-cyclopentylamino]acetic acid (CID 60834283) is 2-[(5-chlorothiophen-2-yl)methyl-cyclopentylamino]acetic acid.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl-cyclopentylamino]acetic acid?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl-cyclopentylamino]acetic acid is O=C(O)CN(Cc1ccc(Cl)s1)C1CCCC1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl-cyclopentylamino]acetic acid?
The InChIKey is ICAWYPSPPOQJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c13-11-6-5-10(17-11)7-14(8-12(15)16)9-3-1-2-4-9/h5-6,9H,1-4,7-8H2,(H,15,16).
What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl-cyclopentylamino]acetic acid?
2-[(5-chlorothiophen-2-yl)methyl-cyclopentylamino]acetic acid has a molecular weight of 273.78 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methyl-cyclopentylamino]acetic acid is sourced from PubChem (CID 60834283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).