2-amino-8-[5-(2-hydroxy-2-methylpropyl)-4-oxothieno[3,2-c]pyridin-2-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C28H34N4O3S — CID 138464347

About 2-amino-8-[5-(2-hydroxy-2-methylpropyl)-4-oxothieno[3,2-c]pyridin-2-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-8-[5-(2-hydroxy-2-methylpropyl)-4-oxothieno[3,2-c]pyridin-2-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138464347) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is 2-amino-8-[5-(2-hydroxy-2-methylpropyl)-4-oxothieno[3,2-c]pyridin-2-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-8-[5-(2-hydroxy-2-methylpropyl)-4-oxothieno[3,2-c]pyridin-2-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• PubChem CID: 138464347
• Molecular Formula: C28H34N4O3S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.24
• IUPAC Name: 2-amino-8-[5-(2-hydroxy-2-methylpropyl)-4-oxothieno[3,2-c]pyridin-2-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
• SMILES: CCCN(CCC)C(=O)C1=Cc2ccc(-c3cc4c(=O)n(CC(C)(C)O)ccc4s3)cc2N=C(N)C1
• InChI: InChI=1S/C28H34N4O3S/c1-5-10-31(11-6-2)26(33)20-13-18-7-8-19(14-22(18)30-25(29)15-20)24-16-21-23(36-24)9-12-32(27(21)34)17-28(3,4)35/h7-9,12-14,16,35H,5-6,10-11,15,17H2,1-4H3,(H2,29,30)
• InChIKey: FRJSNRCKJFCTGK-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 100.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[5-(2-hydroxy-2-methylpropyl)-4-oxothieno[3,2-c]pyridin-2-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The IUPAC name of 2-amino-8-[5-(2-hydroxy-2-methylpropyl)-4-oxothieno[3,2-c]pyridin-2-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138464347) is 2-amino-8-[5-(2-hydroxy-2-methylpropyl)-4-oxothieno[3,2-c]pyridin-2-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

What is the SMILES notation for 2-amino-8-[5-(2-hydroxy-2-methylpropyl)-4-oxothieno[3,2-c]pyridin-2-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The canonical SMILES for 2-amino-8-[5-(2-hydroxy-2-methylpropyl)-4-oxothieno[3,2-c]pyridin-2-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3cc4c(=O)n(CC(C)(C)O)ccc4s3)cc2N=C(N)C1.

What is the InChIKey of 2-amino-8-[5-(2-hydroxy-2-methylpropyl)-4-oxothieno[3,2-c]pyridin-2-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

The InChIKey is FRJSNRCKJFCTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-5-10-31(11-6-2)26(33)20-13-18-7-8-19(14-22(18)30-25(29)15-20)24-16-21-23(36-24)9-12-32(27(21)34)17-28(3,4)35/h7-9,12-14,16,35H,5-6,10-11,15,17H2,1-4H3,(H2,29,30).

What are the key properties of 2-amino-8-[5-(2-hydroxy-2-methylpropyl)-4-oxothieno[3,2-c]pyridin-2-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?

2-amino-8-[5-(2-hydroxy-2-methylpropyl)-4-oxothieno[3,2-c]pyridin-2-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 506.67 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-8-[5-(2-hydroxy-2-methylpropyl)-4-oxothieno[3,2-c]pyridin-2-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138464347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).