4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid

C26H29N3O3S — CID 165115795

About 4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid

4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid (PubChem CID 165115795) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 165115795
• Molecular Formula: C26H29N3O3S
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.19
• IUPAC Name: 4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid
• SMILES: Cc1ccc(N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1cccc(-c2csc(C(=O)O)c2)c1
• InChI: InChI=1S/C26H29N3O3S/c1-17-7-8-22(29-11-9-28(3)10-12-29)15-23(17)25(30)27-18(2)19-5-4-6-20(13-19)21-14-24(26(31)32)33-16-21/h4-8,13-16,18H,9-12H2,1-3H3,(H,27,30)(H,31,32)/t18-/m1/s1
• InChIKey: GZLGJHXZTWXPRD-GOSISDBHSA-N
• XLogP: 4.66
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.60
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid (CID 165115795) is 4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid is Cc1ccc(N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1cccc(-c2csc(C(=O)O)c2)c1.

What is the InChIKey of 4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid?

The InChIKey is GZLGJHXZTWXPRD-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-17-7-8-22(29-11-9-28(3)10-12-29)15-23(17)25(30)27-18(2)19-5-4-6-20(13-19)21-14-24(26(31)32)33-16-21/h4-8,13-16,18H,9-12H2,1-3H3,(H,27,30)(H,31,32)/t18-/m1/s1.

What are the key properties of 4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid?

4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid has a molecular weight of 463.60 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(1R)-1-[[2-methyl-5-(4-methylpiperazin-1-yl)benzoyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 165115795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).