5-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid

C21H16N2O7S — CID 68832232

IUPAC5-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(OCc3ccc4nonc4c3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C21H16N2O7S/c1-11-18(29-10-17(24)25)20(21(26)27)31-19(11)13-3-2-4-14(8-13)28-9-12-5-6-15-16(7-12)23-30-22-15/h2-8H,9-10H2,1H3,(H,24,25)(H,26,27)
InChIKeySYEYPGMFXXPVNX-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.00
Rot. Bonds8

About 5-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid

5-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid (PubChem CID 68832232) has the molecular formula C21H16N2O7S and a molecular weight of 440.43 g/mol. Its IUPAC name is 5-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
PubChem CID68832232
Molecular FormulaC21H16N2O7S
Molecular Weight440.43 g/mol
Exact Mass440.07
IUPAC Name5-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2cccc(OCc3ccc4nonc4c3)c2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C21H16N2O7S/c1-11-18(29-10-17(24)25)20(21(26)27)31-19(11)13-3-2-4-14(8-13)28-9-12-5-6-15-16(7-12)23-30-22-15/h2-8H,9-10H2,1H3,(H,24,25)(H,26,27)
InChIKeySYEYPGMFXXPVNX-UHFFFAOYSA-N
XLogP4.00
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid (CID 68832232) is 5-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid is Cc1c(-c2cccc(OCc3ccc4nonc4c3)c2)sc(C(=O)O)c1OCC(=O)O.
What is the InChIKey of 5-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
The InChIKey is SYEYPGMFXXPVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O7S/c1-11-18(29-10-17(24)25)20(21(26)27)31-19(11)13-3-2-4-14(8-13)28-9-12-5-6-15-16(7-12)23-30-22-15/h2-8H,9-10H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 5-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid?
5-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid has a molecular weight of 440.43 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-3-(carboxymethoxy)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 68832232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).