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

C19H21N3O2S2 — CID 7588569

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

(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3-methylphenyl)propanamide (PubChem CID 7588569) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3-methylphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3-methylphenyl)propanamide
• PubChem CID: 7588569
• Molecular Formula: C19H21N3O2S2
• Molecular Weight: 387.53 g/mol
• Exact Mass: 387.11
• IUPAC Name: (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3-methylphenyl)propanamide
• SMILES: Cc1cccc(NC(=O)[C@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1
• InChI: InChI=1S/C19H21N3O2S2/c1-10-6-5-7-14(8-10)20-17(23)13(4)25-9-15-21-18(24)16-11(2)12(3)26-19(16)22-15/h5-8,13H,9H2,1-4H3,(H,20,23)(H,21,22,24)/t13-/m0/s1
• InChIKey: HMHIBCQYRMZXEL-ZDUSSCGKSA-N
• XLogP: 4.17
• TPSA: 74.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.53
LogP ≤ 5	4.17
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-methylphenyl)propanamide?

The IUPAC name of (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3-methylphenyl)propanamide (CID 7588569) is (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3-methylphenyl)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-methylphenyl)propanamide?

The canonical SMILES for (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)[C@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1.

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

The InChIKey is HMHIBCQYRMZXEL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-10-6-5-7-14(8-10)20-17(23)13(4)25-9-15-21-18(24)16-11(2)12(3)26-19(16)22-15/h5-8,13H,9H2,1-4H3,(H,20,23)(H,21,22,24)/t13-/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-methylphenyl)propanamide?

(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3-methylphenyl)propanamide has a molecular weight of 387.53 g/mol, XLogP of 4.17, 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-methylphenyl)propanamide is sourced from PubChem (CID 7588569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).