2-[[4-(carboxymethylsulfanyl)-6-quinolin-3-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid

C16H12N4O4S2 — CID 164624895

IUPAC2-[[4-(carboxymethylsulfanyl)-6-quinolin-3-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(SCC(=O)O)nc(-c2cnc3ccccc3c2)n1
InChIInChI=1S/C16H12N4O4S2/c21-12(22)7-25-15-18-14(19-16(20-15)26-8-13(23)24)10-5-9-3-1-2-4-11(9)17-6-10/h1-6H,7-8H2,(H,21,22)(H,23,24)
InChIKeyXVLLYVAZOKRMKN-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.44
Rot. Bonds7

About 2-[[4-(carboxymethylsulfanyl)-6-quinolin-3-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid

2-[[4-(carboxymethylsulfanyl)-6-quinolin-3-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid (PubChem CID 164624895) has the molecular formula C16H12N4O4S2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[[4-(carboxymethylsulfanyl)-6-quinolin-3-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(carboxymethylsulfanyl)-6-quinolin-3-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid
PubChem CID164624895
Molecular FormulaC16H12N4O4S2
Molecular Weight388.43 g/mol
Exact Mass388.03
IUPAC Name2-[[4-(carboxymethylsulfanyl)-6-quinolin-3-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(SCC(=O)O)nc(-c2cnc3ccccc3c2)n1
InChIInChI=1S/C16H12N4O4S2/c21-12(22)7-25-15-18-14(19-16(20-15)26-8-13(23)24)10-5-9-3-1-2-4-11(9)17-6-10/h1-6H,7-8H2,(H,21,22)(H,23,24)
InChIKeyXVLLYVAZOKRMKN-UHFFFAOYSA-N
XLogP2.44
TPSA126.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(carboxymethylsulfanyl)-6-quinolin-3-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(carboxymethylsulfanyl)-6-quinolin-3-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid (CID 164624895) is 2-[[4-(carboxymethylsulfanyl)-6-quinolin-3-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(carboxymethylsulfanyl)-6-quinolin-3-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(carboxymethylsulfanyl)-6-quinolin-3-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nc(SCC(=O)O)nc(-c2cnc3ccccc3c2)n1.
What is the InChIKey of 2-[[4-(carboxymethylsulfanyl)-6-quinolin-3-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The InChIKey is XVLLYVAZOKRMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S2/c21-12(22)7-25-15-18-14(19-16(20-15)26-8-13(23)24)10-5-9-3-1-2-4-11(9)17-6-10/h1-6H,7-8H2,(H,21,22)(H,23,24).
What are the key properties of 2-[[4-(carboxymethylsulfanyl)-6-quinolin-3-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
2-[[4-(carboxymethylsulfanyl)-6-quinolin-3-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid has a molecular weight of 388.43 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(carboxymethylsulfanyl)-6-quinolin-3-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 164624895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).