2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid

C20H17N3O4S2 — CID 90242584

IUPAC2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid
SMILESCOc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)NCC(=O)O)cc1
InChIInChI=1S/C20H17N3O4S2/c1-27-13-5-7-14(8-6-13)28-15-9-10-17(29-16-4-2-3-11-21-16)23-19(15)20(26)22-12-18(24)25/h2-11H,12H2,1H3,(H,22,26)(H,24,25)
InChIKeyPXCUVOLDUXYGNF-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.60
Rot. Bonds8

About 2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid

2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid (PubChem CID 90242584) has the molecular formula C20H17N3O4S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid
PubChem CID90242584
Molecular FormulaC20H17N3O4S2
Molecular Weight427.51 g/mol
Exact Mass427.07
IUPAC Name2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid
SMILESCOc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)NCC(=O)O)cc1
InChIInChI=1S/C20H17N3O4S2/c1-27-13-5-7-14(8-6-13)28-15-9-10-17(29-16-4-2-3-11-21-16)23-19(15)20(26)22-12-18(24)25/h2-11H,12H2,1H3,(H,22,26)(H,24,25)
InChIKeyPXCUVOLDUXYGNF-UHFFFAOYSA-N
XLogP3.60
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid (CID 90242584) is 2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid is COc1ccc(Sc2ccc(Sc3ccccn3)nc2C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid?
The InChIKey is PXCUVOLDUXYGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S2/c1-27-13-5-7-14(8-6-13)28-15-9-10-17(29-16-4-2-3-11-21-16)23-19(15)20(26)22-12-18(24)25/h2-11H,12H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid?
2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid has a molecular weight of 427.51 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methoxyphenyl)sulfanyl-6-pyridin-2-ylsulfanylpyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 90242584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).