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

C11H9N3O4S3 — CID 164613348

IUPAC2-[[4-(carboxymethylsulfanyl)-6-thiophen-2-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(SCC(=O)O)nc(-c2cccs2)n1
InChIInChI=1S/C11H9N3O4S3/c15-7(16)4-20-10-12-9(6-2-1-3-19-6)13-11(14-10)21-5-8(17)18/h1-3H,4-5H2,(H,15,16)(H,17,18)
InChIKeyNIKHLHMITSLBHS-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.95
Rot. Bonds7

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

2-[[4-(carboxymethylsulfanyl)-6-thiophen-2-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid (PubChem CID 164613348) has the molecular formula C11H9N3O4S3 and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-[[4-(carboxymethylsulfanyl)-6-thiophen-2-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(carboxymethylsulfanyl)-6-thiophen-2-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid
PubChem CID164613348
Molecular FormulaC11H9N3O4S3
Molecular Weight343.41 g/mol
Exact Mass342.98
IUPAC Name2-[[4-(carboxymethylsulfanyl)-6-thiophen-2-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(SCC(=O)O)nc(-c2cccs2)n1
InChIInChI=1S/C11H9N3O4S3/c15-7(16)4-20-10-12-9(6-2-1-3-19-6)13-11(14-10)21-5-8(17)18/h1-3H,4-5H2,(H,15,16)(H,17,18)
InChIKeyNIKHLHMITSLBHS-UHFFFAOYSA-N
XLogP1.95
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.95
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-thiophen-2-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(carboxymethylsulfanyl)-6-thiophen-2-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid (CID 164613348) is 2-[[4-(carboxymethylsulfanyl)-6-thiophen-2-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(carboxymethylsulfanyl)-6-thiophen-2-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(carboxymethylsulfanyl)-6-thiophen-2-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nc(SCC(=O)O)nc(-c2cccs2)n1.
What is the InChIKey of 2-[[4-(carboxymethylsulfanyl)-6-thiophen-2-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The InChIKey is NIKHLHMITSLBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4S3/c15-7(16)4-20-10-12-9(6-2-1-3-19-6)13-11(14-10)21-5-8(17)18/h1-3H,4-5H2,(H,15,16)(H,17,18).
What are the key properties of 2-[[4-(carboxymethylsulfanyl)-6-thiophen-2-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
2-[[4-(carboxymethylsulfanyl)-6-thiophen-2-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid has a molecular weight of 343.41 g/mol, XLogP of 1.95, 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-thiophen-2-yl-1,3,5-triazin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 164613348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).