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

C10H15ClN2O2S — CID 115256176

IUPAC3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-(methylamino)propanoic acid
SMILESCNC(CN(C)Cc1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C10H15ClN2O2S/c1-12-8(10(14)15)6-13(2)5-7-3-4-9(11)16-7/h3-4,8,12H,5-6H2,1-2H3,(H,14,15)
InChIKeyQSOQZGIFUICDSJ-UHFFFAOYSA-N
MW262.76 g/mol
LogP1.51
Rot. Bonds6

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

3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-(methylamino)propanoic acid (PubChem CID 115256176) has the molecular formula C10H15ClN2O2S and a molecular weight of 262.76 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-(methylamino)propanoic acid
PubChem CID115256176
Molecular FormulaC10H15ClN2O2S
Molecular Weight262.76 g/mol
Exact Mass262.05
IUPAC Name3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-(methylamino)propanoic acid
SMILESCNC(CN(C)Cc1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C10H15ClN2O2S/c1-12-8(10(14)15)6-13(2)5-7-3-4-9(11)16-7/h3-4,8,12H,5-6H2,1-2H3,(H,14,15)
InChIKeyQSOQZGIFUICDSJ-UHFFFAOYSA-N
XLogP1.51
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.76
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-methylbutanoic acid
CID 115220002
methyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate
CID 65474202
(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61439670
1-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-one
CID 62053436
(2S)-2-[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]pentanedioic acid
CID 61439625
N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 65232938
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-phenylacetamide
CID 9294194
N-[(5-chlorothiophen-2-yl)methyl]-N,2-dimethyl-3-(methylamino)propanamide
CID 79196449
(1R)-N'-[(5-chlorothiophen-2-yl)methyl]-N'-methyl-1-phenylethane-1,2-diamine
CID 112736530
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methylpropyl)acetamide
CID 78793300
1-[5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]thiophen-2-yl]-N-methylmethanamine
CID 107556205
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methylurea
CID 47107929

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-(methylamino)propanoic acid?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-(methylamino)propanoic acid (CID 115256176) is 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-(methylamino)propanoic acid?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-(methylamino)propanoic acid is CNC(CN(C)Cc1ccc(Cl)s1)C(=O)O.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-(methylamino)propanoic acid?
The InChIKey is QSOQZGIFUICDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2S/c1-12-8(10(14)15)6-13(2)5-7-3-4-9(11)16-7/h3-4,8,12H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-(methylamino)propanoic acid?
3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-(methylamino)propanoic acid has a molecular weight of 262.76 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-(methylamino)propanoic acid is sourced from PubChem (CID 115256176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).