(3R)-4-[6-[(5-ethyl-2-pyridinyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]-3-methylpiperazin-2-one

C21H26N4O2S — CID 126444744

About (3R)-4-[6-[(5-ethyl-2-pyridinyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]-3-methylpiperazin-2-one

(3R)-4-[6-[(5-ethyl-2-pyridinyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]-3-methylpiperazin-2-one (PubChem CID 126444744) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is (3R)-4-[6-[(5-ethyl-2-pyridinyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]-3-methylpiperazin-2-one.

Molecular Properties

• Compound Name: (3R)-4-[6-[(5-ethyl-2-pyridinyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]-3-methylpiperazin-2-one
• PubChem CID: 126444744
• Molecular Formula: C21H26N4O2S
• Molecular Weight: 398.53 g/mol
• Exact Mass: 398.18
• IUPAC Name: (3R)-4-[6-[(5-ethyl-2-pyridinyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]-3-methylpiperazin-2-one
• SMILES: CCc1ccc(CN2CCc3c(C(=O)N4CCNC(=O)[C@H]4C)csc3C2)nc1
• InChI: InChI=1S/C21H26N4O2S/c1-3-15-4-5-16(23-10-15)11-24-8-6-17-18(13-28-19(17)12-24)21(27)25-9-7-22-20(26)14(25)2/h4-5,10,13-14H,3,6-9,11-12H2,1-2H3,(H,22,26)/t14-/m1/s1
• InChIKey: RAVOWCBQXMYXKE-CQSZACIVSA-N
• XLogP: 2.22
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.53
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[6-[(5-ethyl-2-pyridinyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]-3-methylpiperazin-2-one?

The IUPAC name of (3R)-4-[6-[(5-ethyl-2-pyridinyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]-3-methylpiperazin-2-one (CID 126444744) is (3R)-4-[6-[(5-ethyl-2-pyridinyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]-3-methylpiperazin-2-one.

What is the SMILES notation for (3R)-4-[6-[(5-ethyl-2-pyridinyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]-3-methylpiperazin-2-one?

The canonical SMILES for (3R)-4-[6-[(5-ethyl-2-pyridinyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]-3-methylpiperazin-2-one is CCc1ccc(CN2CCc3c(C(=O)N4CCNC(=O)[C@H]4C)csc3C2)nc1.

What is the InChIKey of (3R)-4-[6-[(5-ethyl-2-pyridinyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]-3-methylpiperazin-2-one?

The InChIKey is RAVOWCBQXMYXKE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-3-15-4-5-16(23-10-15)11-24-8-6-17-18(13-28-19(17)12-24)21(27)25-9-7-22-20(26)14(25)2/h4-5,10,13-14H,3,6-9,11-12H2,1-2H3,(H,22,26)/t14-/m1/s1.

What are the key properties of (3R)-4-[6-[(5-ethyl-2-pyridinyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]-3-methylpiperazin-2-one?

(3R)-4-[6-[(5-ethyl-2-pyridinyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]-3-methylpiperazin-2-one has a molecular weight of 398.53 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[6-[(5-ethyl-2-pyridinyl)methyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 126444744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).