(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]propanamide

C26H34N4O2S2 — CID 95306594

About (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]propanamide

(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]propanamide (PubChem CID 95306594) has the molecular formula C26H34N4O2S2 and a molecular weight of 498.72 g/mol. Its IUPAC name is (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]propanamide
• PubChem CID: 95306594
• Molecular Formula: C26H34N4O2S2
• Molecular Weight: 498.72 g/mol
• Exact Mass: 498.21
• IUPAC Name: (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]propanamide
• SMILES: Cc1sc2nc(CS[C@H](C)C(=O)NCc3ccc(CN4CCC[C@H](C)C4)cc3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C26H34N4O2S2/c1-16-6-5-11-30(13-16)14-21-9-7-20(8-10-21)12-27-24(31)19(4)33-15-22-28-25(32)23-17(2)18(3)34-26(23)29-22/h7-10,16,19H,5-6,11-15H2,1-4H3,(H,27,31)(H,28,29,32)/t16-,19+/m0/s1
• InChIKey: MEJIAVHTNJGTBW-QFBILLFUSA-N
• XLogP: 4.77
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.72
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]propanamide?

The IUPAC name of (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]propanamide (CID 95306594) is (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]propanamide.

What is the SMILES notation for (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]propanamide?

The canonical SMILES for (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]propanamide is Cc1sc2nc(CS[C@H](C)C(=O)NCc3ccc(CN4CCC[C@H](C)C4)cc3)[nH]c(=O)c2c1C.

What is the InChIKey of (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]propanamide?

The InChIKey is MEJIAVHTNJGTBW-QFBILLFUSA-N. The full InChI is InChI=1S/C26H34N4O2S2/c1-16-6-5-11-30(13-16)14-21-9-7-20(8-10-21)12-27-24(31)19(4)33-15-22-28-25(32)23-17(2)18(3)34-26(23)29-22/h7-10,16,19H,5-6,11-15H2,1-4H3,(H,27,31)(H,28,29,32)/t16-,19+/m0/s1.

What are the key properties of (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]propanamide?

(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]propanamide has a molecular weight of 498.72 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[[4-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]propanamide is sourced from PubChem (CID 95306594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).