2-[[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]methyl]-2-ethylbutanoic acid

C18H22ClNO2S — CID 122129148

IUPAC2-[[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1ccc(-c2cccc(Cl)c2)s1)C(=O)O
InChIInChI=1S/C18H22ClNO2S/c1-3-18(4-2,17(21)22)12-20-11-15-8-9-16(23-15)13-6-5-7-14(19)10-13/h5-10,20H,3-4,11-12H2,1-2H3,(H,21,22)
InChIKeyWQGUMRBDGXQPIC-UHFFFAOYSA-N
MW351.90 g/mol
LogP5.05
Rot. Bonds8

About 2-[[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]methyl]-2-ethylbutanoic acid

2-[[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]methyl]-2-ethylbutanoic acid (PubChem CID 122129148) has the molecular formula C18H22ClNO2S and a molecular weight of 351.90 g/mol. Its IUPAC name is 2-[[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]methyl]-2-ethylbutanoic acid
PubChem CID122129148
Molecular FormulaC18H22ClNO2S
Molecular Weight351.90 g/mol
Exact Mass351.11
IUPAC Name2-[[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1ccc(-c2cccc(Cl)c2)s1)C(=O)O
InChIInChI=1S/C18H22ClNO2S/c1-3-18(4-2,17(21)22)12-20-11-15-8-9-16(23-15)13-6-5-7-14(19)10-13/h5-10,20H,3-4,11-12H2,1-2H3,(H,21,22)
InChIKeyWQGUMRBDGXQPIC-UHFFFAOYSA-N
XLogP5.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.90
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]methyl]-2-ethylbutanoic acid (CID 122129148) is 2-[[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNCc1ccc(-c2cccc(Cl)c2)s1)C(=O)O.
What is the InChIKey of 2-[[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is WQGUMRBDGXQPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO2S/c1-3-18(4-2,17(21)22)12-20-11-15-8-9-16(23-15)13-6-5-7-14(19)10-13/h5-10,20H,3-4,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-[[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]methyl]-2-ethylbutanoic acid?
2-[[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 351.90 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(3-chlorophenyl)thiophen-2-yl]methylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122129148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).