N-[4-[5-methyl-2-(6-methylsulfonyl-2-propyloctyl)-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide

C27H37N3O4S2 — CID 123945284

About N-[4-[5-methyl-2-(6-methylsulfonyl-2-propyloctyl)-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide

N-[4-[5-methyl-2-(6-methylsulfonyl-2-propyloctyl)-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide (PubChem CID 123945284) has the molecular formula C27H37N3O4S2 and a molecular weight of 531.74 g/mol. Its IUPAC name is N-[4-[5-methyl-2-(6-methylsulfonyl-2-propyloctyl)-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[5-methyl-2-(6-methylsulfonyl-2-propyloctyl)-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide
• PubChem CID: 123945284
• Molecular Formula: C27H37N3O4S2
• Molecular Weight: 531.74 g/mol
• Exact Mass: 531.22
• IUPAC Name: N-[4-[5-methyl-2-(6-methylsulfonyl-2-propyloctyl)-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide
• SMILES: CCCC(CCCC(CC)S(C)(=O)=O)Cc1cc2c(=O)n(C)cc(-c3ccnc(NC(C)=O)c3)c2s1
• InChI: InChI=1S/C27H37N3O4S2/c1-6-9-19(10-8-11-22(7-2)36(5,33)34)14-21-16-23-26(35-21)24(17-30(4)27(23)32)20-12-13-28-25(15-20)29-18(3)31/h12-13,15-17,19,22H,6-11,14H2,1-5H3,(H,28,29,31)
• InChIKey: IDZJVJZXRXCONT-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 98.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.74
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-methyl-2-(6-methylsulfonyl-2-propyloctyl)-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[5-methyl-2-(6-methylsulfonyl-2-propyloctyl)-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide (CID 123945284) is N-[4-[5-methyl-2-(6-methylsulfonyl-2-propyloctyl)-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[5-methyl-2-(6-methylsulfonyl-2-propyloctyl)-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[5-methyl-2-(6-methylsulfonyl-2-propyloctyl)-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide is CCCC(CCCC(CC)S(C)(=O)=O)Cc1cc2c(=O)n(C)cc(-c3ccnc(NC(C)=O)c3)c2s1.

What is the InChIKey of N-[4-[5-methyl-2-(6-methylsulfonyl-2-propyloctyl)-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?

The InChIKey is IDZJVJZXRXCONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S2/c1-6-9-19(10-8-11-22(7-2)36(5,33)34)14-21-16-23-26(35-21)24(17-30(4)27(23)32)20-12-13-28-25(15-20)29-18(3)31/h12-13,15-17,19,22H,6-11,14H2,1-5H3,(H,28,29,31).

What are the key properties of N-[4-[5-methyl-2-(6-methylsulfonyl-2-propyloctyl)-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide?

N-[4-[5-methyl-2-(6-methylsulfonyl-2-propyloctyl)-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide has a molecular weight of 531.74 g/mol, XLogP of 5.57, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-methyl-2-(6-methylsulfonyl-2-propyloctyl)-4-oxothieno[3,2-c]pyridin-7-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 123945284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).