2-[[1-[(4-carboxythiophen-2-yl)methyl]triazol-4-yl]methyl]oxolane-2-carboxylic acid

C14H15N3O5S — CID 167865558

IUPAC2-[[1-[(4-carboxythiophen-2-yl)methyl]triazol-4-yl]methyl]oxolane-2-carboxylic acid
SMILESO=C(O)c1csc(Cn2cc(CC3(C(=O)O)CCCO3)nn2)c1
InChIInChI=1S/C14H15N3O5S/c18-12(19)9-4-11(23-8-9)7-17-6-10(15-16-17)5-14(13(20)21)2-1-3-22-14/h4,6,8H,1-3,5,7H2,(H,18,19)(H,20,21)
InChIKeySYHKIADIAUWTTD-UHFFFAOYSA-N
MW337.36 g/mol
LogP1.26
Rot. Bonds6

About 2-[[1-[(4-carboxythiophen-2-yl)methyl]triazol-4-yl]methyl]oxolane-2-carboxylic acid

2-[[1-[(4-carboxythiophen-2-yl)methyl]triazol-4-yl]methyl]oxolane-2-carboxylic acid (PubChem CID 167865558) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is 2-[[1-[(4-carboxythiophen-2-yl)methyl]triazol-4-yl]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[(4-carboxythiophen-2-yl)methyl]triazol-4-yl]methyl]oxolane-2-carboxylic acid
PubChem CID167865558
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC Name2-[[1-[(4-carboxythiophen-2-yl)methyl]triazol-4-yl]methyl]oxolane-2-carboxylic acid
SMILESO=C(O)c1csc(Cn2cc(CC3(C(=O)O)CCCO3)nn2)c1
InChIInChI=1S/C14H15N3O5S/c18-12(19)9-4-11(23-8-9)7-17-6-10(15-16-17)5-14(13(20)21)2-1-3-22-14/h4,6,8H,1-3,5,7H2,(H,18,19)(H,20,21)
InChIKeySYHKIADIAUWTTD-UHFFFAOYSA-N
XLogP1.26
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-carboxythiophen-2-yl)methyl]triazol-4-yl]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 2-[[1-[(4-carboxythiophen-2-yl)methyl]triazol-4-yl]methyl]oxolane-2-carboxylic acid (CID 167865558) is 2-[[1-[(4-carboxythiophen-2-yl)methyl]triazol-4-yl]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 2-[[1-[(4-carboxythiophen-2-yl)methyl]triazol-4-yl]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 2-[[1-[(4-carboxythiophen-2-yl)methyl]triazol-4-yl]methyl]oxolane-2-carboxylic acid is O=C(O)c1csc(Cn2cc(CC3(C(=O)O)CCCO3)nn2)c1.
What is the InChIKey of 2-[[1-[(4-carboxythiophen-2-yl)methyl]triazol-4-yl]methyl]oxolane-2-carboxylic acid?
The InChIKey is SYHKIADIAUWTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S/c18-12(19)9-4-11(23-8-9)7-17-6-10(15-16-17)5-14(13(20)21)2-1-3-22-14/h4,6,8H,1-3,5,7H2,(H,18,19)(H,20,21).
What are the key properties of 2-[[1-[(4-carboxythiophen-2-yl)methyl]triazol-4-yl]methyl]oxolane-2-carboxylic acid?
2-[[1-[(4-carboxythiophen-2-yl)methyl]triazol-4-yl]methyl]oxolane-2-carboxylic acid has a molecular weight of 337.36 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-carboxythiophen-2-yl)methyl]triazol-4-yl]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 167865558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).