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

C22H22ClN3O3S — CID 23998186

About 4-chloro-3-[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanoylamino]benzoic acid

4-chloro-3-[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanoylamino]benzoic acid (PubChem CID 23998186) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 4-chloro-3-[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-chloro-3-[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanoylamino]benzoic acid
• PubChem CID: 23998186
• Molecular Formula: C22H22ClN3O3S
• Molecular Weight: 443.96 g/mol
• Exact Mass: 443.11
• IUPAC Name: 4-chloro-3-[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanoylamino]benzoic acid
• SMILES: CCC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)Nc1cc(C(=O)O)ccc1Cl
• InChI: InChI=1S/C22H22ClN3O3S/c1-2-19(20(27)25-18-11-14(22(28)29)8-9-16(18)23)30-21-15(12-24)10-13-6-4-3-5-7-17(13)26-21/h8-11,19H,2-7H2,1H3,(H,25,27)(H,28,29)
• InChIKey: LRRWBVBLYPENGK-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 103.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.96
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanoylamino]benzoic acid?

The IUPAC name of 4-chloro-3-[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanoylamino]benzoic acid (CID 23998186) is 4-chloro-3-[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanoylamino]benzoic acid.

What is the SMILES notation for 4-chloro-3-[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanoylamino]benzoic acid?

The canonical SMILES for 4-chloro-3-[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanoylamino]benzoic acid is CCC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)Nc1cc(C(=O)O)ccc1Cl.

What is the InChIKey of 4-chloro-3-[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanoylamino]benzoic acid?

The InChIKey is LRRWBVBLYPENGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-2-19(20(27)25-18-11-14(22(28)29)8-9-16(18)23)30-21-15(12-24)10-13-6-4-3-5-7-17(13)26-21/h8-11,19H,2-7H2,1H3,(H,25,27)(H,28,29).

What are the key properties of 4-chloro-3-[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanoylamino]benzoic acid?

4-chloro-3-[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanoylamino]benzoic acid has a molecular weight of 443.96 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]butanoylamino]benzoic acid is sourced from PubChem (CID 23998186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).