2-[[2-[[5-(benzylcarbamoyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,6-dichlorobenzoic acid

C22H17Cl2N3O4S — CID 19605995

IUPAC2-[[2-[[5-(benzylcarbamoyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,6-dichlorobenzoic acid
SMILESO=C(CSc1ccc(C(=O)NCc2ccccc2)cn1)Nc1cc(Cl)cc(Cl)c1C(=O)O
InChIInChI=1S/C22H17Cl2N3O4S/c23-15-8-16(24)20(22(30)31)17(9-15)27-18(28)12-32-19-7-6-14(11-25-19)21(29)26-10-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyGAGQTBKYZJJQFR-UHFFFAOYSA-N
MW490.37 g/mol
LogP4.75
Rot. Bonds8

About 2-[[2-[[5-(benzylcarbamoyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,6-dichlorobenzoic acid

2-[[2-[[5-(benzylcarbamoyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,6-dichlorobenzoic acid (PubChem CID 19605995) has the molecular formula C22H17Cl2N3O4S and a molecular weight of 490.37 g/mol. Its IUPAC name is 2-[[2-[[5-(benzylcarbamoyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,6-dichlorobenzoic acid.

Molecular Properties

Compound Name2-[[2-[[5-(benzylcarbamoyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,6-dichlorobenzoic acid
PubChem CID19605995
Molecular FormulaC22H17Cl2N3O4S
Molecular Weight490.37 g/mol
Exact Mass489.03
IUPAC Name2-[[2-[[5-(benzylcarbamoyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,6-dichlorobenzoic acid
SMILESO=C(CSc1ccc(C(=O)NCc2ccccc2)cn1)Nc1cc(Cl)cc(Cl)c1C(=O)O
InChIInChI=1S/C22H17Cl2N3O4S/c23-15-8-16(24)20(22(30)31)17(9-15)27-18(28)12-32-19-7-6-14(11-25-19)21(29)26-10-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyGAGQTBKYZJJQFR-UHFFFAOYSA-N
XLogP4.75
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[5-(benzylcarbamoyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,6-dichlorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(benzylcarbamoyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,6-dichlorobenzoic acid?
The IUPAC name of 2-[[2-[[5-(benzylcarbamoyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,6-dichlorobenzoic acid (CID 19605995) is 2-[[2-[[5-(benzylcarbamoyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,6-dichlorobenzoic acid.
What is the SMILES notation for 2-[[2-[[5-(benzylcarbamoyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,6-dichlorobenzoic acid?
The canonical SMILES for 2-[[2-[[5-(benzylcarbamoyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,6-dichlorobenzoic acid is O=C(CSc1ccc(C(=O)NCc2ccccc2)cn1)Nc1cc(Cl)cc(Cl)c1C(=O)O.
What is the InChIKey of 2-[[2-[[5-(benzylcarbamoyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,6-dichlorobenzoic acid?
The InChIKey is GAGQTBKYZJJQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O4S/c23-15-8-16(24)20(22(30)31)17(9-15)27-18(28)12-32-19-7-6-14(11-25-19)21(29)26-10-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 2-[[2-[[5-(benzylcarbamoyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,6-dichlorobenzoic acid?
2-[[2-[[5-(benzylcarbamoyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,6-dichlorobenzoic acid has a molecular weight of 490.37 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(benzylcarbamoyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4,6-dichlorobenzoic acid is sourced from PubChem (CID 19605995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).