5-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid

C19H17N3O6S — CID 2171527

IUPAC5-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid
SMILESCCOc1ccc2nc(SCC(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)[nH]c2c1
InChIInChI=1S/C19H17N3O6S/c1-2-28-13-3-4-14-15(8-13)22-19(21-14)29-9-16(23)20-12-6-10(17(24)25)5-11(7-12)18(26)27/h3-8H,2,9H2,1H3,(H,20,23)(H,21,22)(H,24,25)(H,26,27)
InChIKeyOPGWEOREFQXOJL-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.09
Rot. Bonds8

About 5-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid

5-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 2171527) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is 5-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID2171527
Molecular FormulaC19H17N3O6S
Molecular Weight415.43 g/mol
Exact Mass415.08
IUPAC Name5-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid
SMILESCCOc1ccc2nc(SCC(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)[nH]c2c1
InChIInChI=1S/C19H17N3O6S/c1-2-28-13-3-4-14-15(8-13)22-19(21-14)29-9-16(23)20-12-6-10(17(24)25)5-11(7-12)18(26)27/h3-8H,2,9H2,1H3,(H,20,23)(H,21,22)(H,24,25)(H,26,27)
InChIKeyOPGWEOREFQXOJL-UHFFFAOYSA-N
XLogP3.09
TPSA141.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid (CID 2171527) is 5-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid is CCOc1ccc2nc(SCC(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)[nH]c2c1.
What is the InChIKey of 5-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is OPGWEOREFQXOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6S/c1-2-28-13-3-4-14-15(8-13)22-19(21-14)29-9-16(23)20-12-6-10(17(24)25)5-11(7-12)18(26)27/h3-8H,2,9H2,1H3,(H,20,23)(H,21,22)(H,24,25)(H,26,27).
What are the key properties of 5-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid?
5-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 415.43 g/mol, XLogP of 3.09, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 2171527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).