2-[(2,5-dichlorothiophen-3-yl)methyl-propylamino]acetic acid

C10H13Cl2NO2S — CID 122039983

IUPAC2-[(2,5-dichlorothiophen-3-yl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1cc(Cl)sc1Cl
InChIInChI=1S/C10H13Cl2NO2S/c1-2-3-13(6-9(14)15)5-7-4-8(11)16-10(7)12/h4H,2-3,5-6H2,1H3,(H,14,15)
InChIKeyVPYMEEPPOLSRCL-UHFFFAOYSA-N
MW282.19 g/mol
LogP3.35
Rot. Bonds6

About 2-[(2,5-dichlorothiophen-3-yl)methyl-propylamino]acetic acid

2-[(2,5-dichlorothiophen-3-yl)methyl-propylamino]acetic acid (PubChem CID 122039983) has the molecular formula C10H13Cl2NO2S and a molecular weight of 282.19 g/mol. Its IUPAC name is 2-[(2,5-dichlorothiophen-3-yl)methyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,5-dichlorothiophen-3-yl)methyl-propylamino]acetic acid
PubChem CID122039983
Molecular FormulaC10H13Cl2NO2S
Molecular Weight282.19 g/mol
Exact Mass281.00
IUPAC Name2-[(2,5-dichlorothiophen-3-yl)methyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)Cc1cc(Cl)sc1Cl
InChIInChI=1S/C10H13Cl2NO2S/c1-2-3-13(6-9(14)15)5-7-4-8(11)16-10(7)12/h4H,2-3,5-6H2,1H3,(H,14,15)
InChIKeyVPYMEEPPOLSRCL-UHFFFAOYSA-N
XLogP3.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-ethylphenyl)methyl-propylamino]acetic acid
CID 65064687
1-(2,5-dichlorothiophen-3-yl)-2-[2-hydroxyethyl(propyl)amino]ethanone
CID 62053273
2-[(2-bromo-5-hydroxyphenyl)methyl-propylamino]acetic acid
CID 122040276
2-[(5-methylthiophen-2-yl)methyl-propylamino]acetic acid
CID 65064587
2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid
CID 102845057
ethane;2-[ethyl(propyl)amino]acetic acid
CID 143677754
2-[2-(dipropylamino)ethyl-propylamino]acetic acid
CID 155392910
2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-propylamino]acetic acid
CID 122039932
2-(5-chloro-2-methylthiophen-3-yl)acetic acid
CID 82656179
2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
CID 114866921
2-[propyl-[(3-propylphenyl)methyl]amino]acetic acid
CID 122040180
2-[propyl(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)amino]acetic acid
CID 122040027

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorothiophen-3-yl)methyl-propylamino]acetic acid?
The IUPAC name of 2-[(2,5-dichlorothiophen-3-yl)methyl-propylamino]acetic acid (CID 122039983) is 2-[(2,5-dichlorothiophen-3-yl)methyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(2,5-dichlorothiophen-3-yl)methyl-propylamino]acetic acid?
The canonical SMILES for 2-[(2,5-dichlorothiophen-3-yl)methyl-propylamino]acetic acid is CCCN(CC(=O)O)Cc1cc(Cl)sc1Cl.
What is the InChIKey of 2-[(2,5-dichlorothiophen-3-yl)methyl-propylamino]acetic acid?
The InChIKey is VPYMEEPPOLSRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2NO2S/c1-2-3-13(6-9(14)15)5-7-4-8(11)16-10(7)12/h4H,2-3,5-6H2,1H3,(H,14,15).
What are the key properties of 2-[(2,5-dichlorothiophen-3-yl)methyl-propylamino]acetic acid?
2-[(2,5-dichlorothiophen-3-yl)methyl-propylamino]acetic acid has a molecular weight of 282.19 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorothiophen-3-yl)methyl-propylamino]acetic acid is sourced from PubChem (CID 122039983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).