2-[5-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid

C13H14N2O4S2 — CID 82886723

IUPAC2-[5-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(NCc2ccc(CC(=O)O)s2)cn1
InChIInChI=1S/C13H14N2O4S2/c1-21(18,19)12-5-2-9(7-15-12)14-8-11-4-3-10(20-11)6-13(16)17/h2-5,7,14H,6,8H2,1H3,(H,16,17)
InChIKeyTYIPXKHOVFBUPR-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.79
Rot. Bonds6

About 2-[5-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid

2-[5-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82886723) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[5-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid
PubChem CID82886723
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name2-[5-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid
SMILESCS(=O)(=O)c1ccc(NCc2ccc(CC(=O)O)s2)cn1
InChIInChI=1S/C13H14N2O4S2/c1-21(18,19)12-5-2-9(7-15-12)14-8-11-4-3-10(20-11)6-13(16)17/h2-5,7,14H,6,8H2,1H3,(H,16,17)
InChIKeyTYIPXKHOVFBUPR-UHFFFAOYSA-N
XLogP1.79
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(5-ethylthiophen-2-yl)methyl]-6-methylsulfonylpyridin-3-amine
CID 55062602
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-6-methylsulfonylpyridin-3-amine
CID 63120598
2-[5-[[(6-ethoxy-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid
CID 82885833
5-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]thiophene-2-carbonitrile
CID 104624407
6-tert-butylsulfonyl-N-[(5-ethylthiophen-2-yl)methyl]pyridin-3-amine
CID 133374020
2-[5-[(4-propan-2-yloxyanilino)methyl]thiophen-2-yl]acetic acid
CID 82886527
methyl 2-[5-[[(6-fluoro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate
CID 103949613
2-[5-[[(6-oxo-1-propyl-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid
CID 82887384
N-[(3,5-dichlorophenyl)methyl]-6-methylsulfonylpyridin-3-amine
CID 60788811
2-[5-[[4-(cyanomethyl)anilino]methyl]thiophen-2-yl]acetic acid
CID 82894491
2-[2-[(6-methylsulfonyl-3-pyridinyl)amino]-2-oxoethoxy]acetic acid
CID 61329211
2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894842

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid (CID 82886723) is 2-[5-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid is CS(=O)(=O)c1ccc(NCc2ccc(CC(=O)O)s2)cn1.
What is the InChIKey of 2-[5-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is TYIPXKHOVFBUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c1-21(18,19)12-5-2-9(7-15-12)14-8-11-4-3-10(20-11)6-13(16)17/h2-5,7,14H,6,8H2,1H3,(H,16,17).
What are the key properties of 2-[5-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 326.40 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82886723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).