3-(1H-benzimidazol-2-yl)-5-ethyl-3-sulfanylcarbonylnonanoic acid

C19H26N2O3S — CID 88707986

IUPAC3-(1H-benzimidazol-2-yl)-5-ethyl-3-sulfanylcarbonylnonanoic acid
SMILESCCCCC(CC)CC(CC(=O)O)(C(=O)S)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H26N2O3S/c1-3-5-8-13(4-2)11-19(18(24)25,12-16(22)23)17-20-14-9-6-7-10-15(14)21-17/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyMQRIGBRBTGBEKT-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.34
Rot. Bonds10

About 3-(1H-benzimidazol-2-yl)-5-ethyl-3-sulfanylcarbonylnonanoic acid

3-(1H-benzimidazol-2-yl)-5-ethyl-3-sulfanylcarbonylnonanoic acid (PubChem CID 88707986) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-5-ethyl-3-sulfanylcarbonylnonanoic acid.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-5-ethyl-3-sulfanylcarbonylnonanoic acid
PubChem CID88707986
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name3-(1H-benzimidazol-2-yl)-5-ethyl-3-sulfanylcarbonylnonanoic acid
SMILESCCCCC(CC)CC(CC(=O)O)(C(=O)S)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H26N2O3S/c1-3-5-8-13(4-2)11-19(18(24)25,12-16(22)23)17-20-14-9-6-7-10-15(14)21-17/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyMQRIGBRBTGBEKT-UHFFFAOYSA-N
XLogP4.34
TPSA83.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-5-ethyl-3-sulfanylcarbonylnonanoic acid?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-5-ethyl-3-sulfanylcarbonylnonanoic acid (CID 88707986) is 3-(1H-benzimidazol-2-yl)-5-ethyl-3-sulfanylcarbonylnonanoic acid.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-5-ethyl-3-sulfanylcarbonylnonanoic acid?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-5-ethyl-3-sulfanylcarbonylnonanoic acid is CCCCC(CC)CC(CC(=O)O)(C(=O)S)c1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-5-ethyl-3-sulfanylcarbonylnonanoic acid?
The InChIKey is MQRIGBRBTGBEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-3-5-8-13(4-2)11-19(18(24)25,12-16(22)23)17-20-14-9-6-7-10-15(14)21-17/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 3-(1H-benzimidazol-2-yl)-5-ethyl-3-sulfanylcarbonylnonanoic acid?
3-(1H-benzimidazol-2-yl)-5-ethyl-3-sulfanylcarbonylnonanoic acid has a molecular weight of 362.50 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-5-ethyl-3-sulfanylcarbonylnonanoic acid is sourced from PubChem (CID 88707986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).