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

C23H31NO2S — CID 118238568

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

4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-propan-2-ylamino]benzoic acid (PubChem CID 118238568) has the molecular formula C23H31NO2S and a molecular weight of 385.57 g/mol. Its IUPAC name is 4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-propan-2-ylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-propan-2-ylamino]benzoic acid
• PubChem CID: 118238568
• Molecular Formula: C23H31NO2S
• Molecular Weight: 385.57 g/mol
• Exact Mass: 385.21
• IUPAC Name: 4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-propan-2-ylamino]benzoic acid
• SMILES: Cc1c(N(c2ccc(C(=O)O)cc2)C(C)C)sc2c1C(C)(C)CCC2(C)C
• InChI: InChI=1S/C23H31NO2S/c1-14(2)24(17-10-8-16(9-11-17)21(25)26)20-15(3)18-19(27-20)23(6,7)13-12-22(18,4)5/h8-11,14H,12-13H2,1-7H3,(H,25,26)
• InChIKey: JKUYJXRVKHPHOB-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.57
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-propan-2-ylamino]benzoic acid (CID 118238568) is 4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-propan-2-ylamino]benzoic acid.

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

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

The InChIKey is JKUYJXRVKHPHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2S/c1-14(2)24(17-10-8-16(9-11-17)21(25)26)20-15(3)18-19(27-20)23(6,7)13-12-22(18,4)5/h8-11,14H,12-13H2,1-7H3,(H,25,26).

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

4-[(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)-propan-2-ylamino]benzoic acid has a molecular weight of 385.57 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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)-propan-2-ylamino]benzoic acid is sourced from PubChem (CID 118238568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).