(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)propanamide

C20H23N3O2S2 — CID 8743308

About (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)propanamide

(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)propanamide (PubChem CID 8743308) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)propanamide
• PubChem CID: 8743308
• Molecular Formula: C20H23N3O2S2
• Molecular Weight: 401.56 g/mol
• Exact Mass: 401.12
• IUPAC Name: (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)propanamide
• SMILES: Cc1ccc(NC(=O)[C@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1C
• InChI: InChI=1S/C20H23N3O2S2/c1-10-6-7-15(8-11(10)2)21-18(24)14(5)26-9-16-22-19(25)17-12(3)13(4)27-20(17)23-16/h6-8,14H,9H2,1-5H3,(H,21,24)(H,22,23,25)/t14-/m0/s1
• InChIKey: AJDFDYDGYNUFCC-AWEZNQCLSA-N
• XLogP: 4.48
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.56
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)propanamide (CID 8743308) is (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)propanamide.

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

The canonical SMILES for (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)propanamide is Cc1ccc(NC(=O)[C@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1C.

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

The InChIKey is AJDFDYDGYNUFCC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-10-6-7-15(8-11(10)2)21-18(24)14(5)26-9-16-22-19(25)17-12(3)13(4)27-20(17)23-16/h6-8,14H,9H2,1-5H3,(H,21,24)(H,22,23,25)/t14-/m0/s1.

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

(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)propanamide has a molecular weight of 401.56 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)propanamide is sourced from PubChem (CID 8743308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).