3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-phenylpropanoic acid

C15H16ClNO2S — CID 63069340

IUPAC3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-phenylpropanoic acid
SMILESCN(Cc1ccc(Cl)s1)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H16ClNO2S/c1-17(9-12-7-8-14(16)20-12)10-13(15(18)19)11-5-3-2-4-6-11/h2-8,13H,9-10H2,1H3,(H,18,19)
InChIKeyFVEDHGBDIKFKKO-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.70
Rot. Bonds6

About 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-phenylpropanoic acid

3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-phenylpropanoic acid (PubChem CID 63069340) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-phenylpropanoic acid
PubChem CID63069340
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-phenylpropanoic acid
SMILESCN(Cc1ccc(Cl)s1)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C15H16ClNO2S/c1-17(9-12-7-8-14(16)20-12)10-13(15(18)19)11-5-3-2-4-6-11/h2-8,13H,9-10H2,1H3,(H,18,19)
InChIKeyFVEDHGBDIKFKKO-UHFFFAOYSA-N
XLogP3.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-phenylpropanoic acid (CID 63069340) is 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-phenylpropanoic acid is CN(Cc1ccc(Cl)s1)CC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-phenylpropanoic acid?
The InChIKey is FVEDHGBDIKFKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-17(9-12-7-8-14(16)20-12)10-13(15(18)19)11-5-3-2-4-6-11/h2-8,13H,9-10H2,1H3,(H,18,19).
What are the key properties of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-phenylpropanoic acid?
3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-phenylpropanoic acid has a molecular weight of 309.82 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 63069340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).