2-[5-[(2-methylsulfanylpyridine-3-carbonyl)amino]-2-pyridinyl]acetic acid

C14H13N3O3S — CID 107339030

IUPAC2-[5-[(2-methylsulfanylpyridine-3-carbonyl)amino]-2-pyridinyl]acetic acid
SMILESCSc1ncccc1C(=O)Nc1ccc(CC(=O)O)nc1
InChIInChI=1S/C14H13N3O3S/c1-21-14-11(3-2-6-15-14)13(20)17-10-5-4-9(16-8-10)7-12(18)19/h2-6,8H,7H2,1H3,(H,17,20)(H,18,19)
InChIKeyCITCOEMDXKGWKM-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.08
Rot. Bonds5

About 2-[5-[(2-methylsulfanylpyridine-3-carbonyl)amino]-2-pyridinyl]acetic acid

2-[5-[(2-methylsulfanylpyridine-3-carbonyl)amino]-2-pyridinyl]acetic acid (PubChem CID 107339030) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[5-[(2-methylsulfanylpyridine-3-carbonyl)amino]-2-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2-methylsulfanylpyridine-3-carbonyl)amino]-2-pyridinyl]acetic acid
PubChem CID107339030
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name2-[5-[(2-methylsulfanylpyridine-3-carbonyl)amino]-2-pyridinyl]acetic acid
SMILESCSc1ncccc1C(=O)Nc1ccc(CC(=O)O)nc1
InChIInChI=1S/C14H13N3O3S/c1-21-14-11(3-2-6-15-14)13(20)17-10-5-4-9(16-8-10)7-12(18)19/h2-6,8H,7H2,1H3,(H,17,20)(H,18,19)
InChIKeyCITCOEMDXKGWKM-UHFFFAOYSA-N
XLogP2.08
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-methylsulfanylpyridine-3-carbonyl)amino]-2-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[(2-methylsulfanylpyridine-3-carbonyl)amino]-2-pyridinyl]acetic acid (CID 107339030) is 2-[5-[(2-methylsulfanylpyridine-3-carbonyl)amino]-2-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[(2-methylsulfanylpyridine-3-carbonyl)amino]-2-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[(2-methylsulfanylpyridine-3-carbonyl)amino]-2-pyridinyl]acetic acid is CSc1ncccc1C(=O)Nc1ccc(CC(=O)O)nc1.
What is the InChIKey of 2-[5-[(2-methylsulfanylpyridine-3-carbonyl)amino]-2-pyridinyl]acetic acid?
The InChIKey is CITCOEMDXKGWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-21-14-11(3-2-6-15-14)13(20)17-10-5-4-9(16-8-10)7-12(18)19/h2-6,8H,7H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 2-[5-[(2-methylsulfanylpyridine-3-carbonyl)amino]-2-pyridinyl]acetic acid?
2-[5-[(2-methylsulfanylpyridine-3-carbonyl)amino]-2-pyridinyl]acetic acid has a molecular weight of 303.34 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-methylsulfanylpyridine-3-carbonyl)amino]-2-pyridinyl]acetic acid is sourced from PubChem (CID 107339030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).