4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-pyridin-2-ylamino]benzoic acid

C25H28N2O2S — CID 118238594

About 4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-pyridin-2-ylamino]benzoic acid

4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-pyridin-2-ylamino]benzoic acid (PubChem CID 118238594) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is 4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-pyridin-2-ylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-pyridin-2-ylamino]benzoic acid
• PubChem CID: 118238594
• Molecular Formula: C25H28N2O2S
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.19
• IUPAC Name: 4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-pyridin-2-ylamino]benzoic acid
• SMILES: Cc1c(N(c2ccc(C(=O)O)cc2)c2ccccn2)sc2c1C(C)(C)CCC2(C)C
• InChI: InChI=1S/C25H28N2O2S/c1-16-20-21(25(4,5)14-13-24(20,2)3)30-22(16)27(19-8-6-7-15-26-19)18-11-9-17(10-12-18)23(28)29/h6-12,15H,13-14H2,1-5H3,(H,28,29)
• InChIKey: YORXGSUOXKIUJH-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-pyridin-2-ylamino]benzoic acid?

The IUPAC name of 4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-pyridin-2-ylamino]benzoic acid (CID 118238594) is 4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-pyridin-2-ylamino]benzoic acid.

What is the SMILES notation for 4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-pyridin-2-ylamino]benzoic acid?

The canonical SMILES for 4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-pyridin-2-ylamino]benzoic acid is Cc1c(N(c2ccc(C(=O)O)cc2)c2ccccn2)sc2c1C(C)(C)CCC2(C)C.

What is the InChIKey of 4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-pyridin-2-ylamino]benzoic acid?

The InChIKey is YORXGSUOXKIUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-16-20-21(25(4,5)14-13-24(20,2)3)30-22(16)27(19-8-6-7-15-26-19)18-11-9-17(10-12-18)23(28)29/h6-12,15H,13-14H2,1-5H3,(H,28,29).

What are the key properties of 4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-pyridin-2-ylamino]benzoic acid?

4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-pyridin-2-ylamino]benzoic acid has a molecular weight of 420.58 g/mol, XLogP of 6.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-pyridin-2-ylamino]benzoic acid is sourced from PubChem (CID 118238594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).