3-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]benzoic acid

C20H19N3O3S — CID 23972918

About 3-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]benzoic acid

3-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 23972918) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]benzoic acid
• PubChem CID: 23972918
• Molecular Formula: C20H19N3O3S
• Molecular Weight: 381.46 g/mol
• Exact Mass: 381.11
• IUPAC Name: 3-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]benzoic acid
• SMILES: N#Cc1cc2c(nc1SCC(=O)Nc1cccc(C(=O)O)c1)CCCCC2
• InChI: InChI=1S/C20H19N3O3S/c21-11-15-9-13-5-2-1-3-8-17(13)23-19(15)27-12-18(24)22-16-7-4-6-14(10-16)20(25)26/h4,6-7,9-10H,1-3,5,8,12H2,(H,22,24)(H,25,26)
• InChIKey: PMBXTNQSNNBXFS-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 103.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.46
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]benzoic acid?

The IUPAC name of 3-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]benzoic acid (CID 23972918) is 3-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 3-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]benzoic acid?

The canonical SMILES for 3-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]benzoic acid is N#Cc1cc2c(nc1SCC(=O)Nc1cccc(C(=O)O)c1)CCCCC2.

What is the InChIKey of 3-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]benzoic acid?

The InChIKey is PMBXTNQSNNBXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c21-11-15-9-13-5-2-1-3-8-17(13)23-19(15)27-12-18(24)22-16-7-4-6-14(10-16)20(25)26/h4,6-7,9-10H,1-3,5,8,12H2,(H,22,24)(H,25,26).

What are the key properties of 3-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]benzoic acid?

3-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 381.46 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 23972918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).