2-[(4-tert-butylbenzoyl)amino]-6-[3-(3,4-difluorophenyl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

C28H28F2N2O4S — CID 59124625

About 2-[(4-tert-butylbenzoyl)amino]-6-[3-(3,4-difluorophenyl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid

2-[(4-tert-butylbenzoyl)amino]-6-[3-(3,4-difluorophenyl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (PubChem CID 59124625) has the molecular formula C28H28F2N2O4S and a molecular weight of 526.61 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-6-[3-(3,4-difluorophenyl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(4-tert-butylbenzoyl)amino]-6-[3-(3,4-difluorophenyl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
• PubChem CID: 59124625
• Molecular Formula: C28H28F2N2O4S
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.17
• IUPAC Name: 2-[(4-tert-butylbenzoyl)amino]-6-[3-(3,4-difluorophenyl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCN(C(=O)CCc2ccc(F)c(F)c2)C3)cc1
• InChI: InChI=1S/C28H28F2N2O4S/c1-28(2,3)18-8-6-17(7-9-18)25(34)31-26-24(27(35)36)19-12-13-32(15-22(19)37-26)23(33)11-5-16-4-10-20(29)21(30)14-16/h4,6-10,14H,5,11-13,15H2,1-3H3,(H,31,34)(H,35,36)
• InChIKey: CHQAYSDEORRQOS-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-6-[3-(3,4-difluorophenyl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-6-[3-(3,4-difluorophenyl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid (CID 59124625) is 2-[(4-tert-butylbenzoyl)amino]-6-[3-(3,4-difluorophenyl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]-6-[3-(3,4-difluorophenyl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-6-[3-(3,4-difluorophenyl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCN(C(=O)CCc2ccc(F)c(F)c2)C3)cc1.

What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-6-[3-(3,4-difluorophenyl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

The InChIKey is CHQAYSDEORRQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O4S/c1-28(2,3)18-8-6-17(7-9-18)25(34)31-26-24(27(35)36)19-12-13-32(15-22(19)37-26)23(33)11-5-16-4-10-20(29)21(30)14-16/h4,6-10,14H,5,11-13,15H2,1-3H3,(H,31,34)(H,35,36).

What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-6-[3-(3,4-difluorophenyl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid?

2-[(4-tert-butylbenzoyl)amino]-6-[3-(3,4-difluorophenyl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid has a molecular weight of 526.61 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-tert-butylbenzoyl)amino]-6-[3-(3,4-difluorophenyl)propanoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 59124625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).