2-[5-[[(3-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid

C13H15NO2S2 — CID 82894827

IUPAC2-[5-[[(3-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
SMILESCc1ccsc1CNCc1ccc(CC(=O)O)s1
InChIInChI=1S/C13H15NO2S2/c1-9-4-5-17-12(9)8-14-7-11-3-2-10(18-11)6-13(15)16/h2-5,14H,6-8H2,1H3,(H,15,16)
InChIKeyJYIYIGINIGAKSA-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.03
Rot. Bonds6

About 2-[5-[[(3-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid

2-[5-[[(3-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82894827) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[5-[[(3-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(3-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
PubChem CID82894827
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Name2-[5-[[(3-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
SMILESCc1ccsc1CNCc1ccc(CC(=O)O)s1
InChIInChI=1S/C13H15NO2S2/c1-9-4-5-17-12(9)8-14-7-11-3-2-10(18-11)6-13(15)16/h2-5,14H,6-8H2,1H3,(H,15,16)
InChIKeyJYIYIGINIGAKSA-UHFFFAOYSA-N
XLogP3.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[(thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid
CID 82894113
2-[5-[[(5-chlorothiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894964
methyl 2-[5-[[(3-ethylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetate
CID 82895050
4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 51888577
5-[(3-methylthiophen-2-yl)methylamino]pentanoic acid
CID 103259614
3,3-dimethyl-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 115220368
2-[5-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 114182789
2-[5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894868
2-[5-[[(2-amino-2-oxoethyl)amino]methyl]thiophen-2-yl]acetic acid
CID 82894390
2-[5-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]thiophen-2-yl]acetic acid
CID 102903995
3-amino-4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 115241731
2-[5-[[(4-methoxyphenyl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894251

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(3-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[(3-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid (CID 82894827) is 2-[5-[[(3-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(3-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[(3-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid is Cc1ccsc1CNCc1ccc(CC(=O)O)s1.
What is the InChIKey of 2-[5-[[(3-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is JYIYIGINIGAKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-9-4-5-17-12(9)8-14-7-11-3-2-10(18-11)6-13(15)16/h2-5,14H,6-8H2,1H3,(H,15,16).
What are the key properties of 2-[5-[[(3-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[(3-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 281.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(3-methylthiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82894827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).