(2S)-2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)propanamide

C17H25N3O3S2 — CID 8726713

About (2S)-2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)propanamide

(2S)-2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)propanamide (PubChem CID 8726713) has the molecular formula C17H25N3O3S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (2S)-2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)propanamide
• PubChem CID: 8726713
• Molecular Formula: C17H25N3O3S2
• Molecular Weight: 383.54 g/mol
• Exact Mass: 383.13
• IUPAC Name: (2S)-2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)propanamide
• SMILES: COCCNC(=O)[C@H](C)Sc1nc2sc(C)c(C)c2c(=O)n1C(C)C
• InChI: InChI=1S/C17H25N3O3S2/c1-9(2)20-16(22)13-10(3)11(4)24-15(13)19-17(20)25-12(5)14(21)18-7-8-23-6/h9,12H,7-8H2,1-6H3,(H,18,21)/t12-/m0/s1
• InChIKey: GMLZFWKVPPZSQV-LBPRGKRZSA-N
• XLogP: 2.90
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.54
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)propanamide?

The IUPAC name of (2S)-2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)propanamide (CID 8726713) is (2S)-2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)propanamide.

What is the SMILES notation for (2S)-2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)propanamide?

The canonical SMILES for (2S)-2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)propanamide is COCCNC(=O)[C@H](C)Sc1nc2sc(C)c(C)c2c(=O)n1C(C)C.

What is the InChIKey of (2S)-2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)propanamide?

The InChIKey is GMLZFWKVPPZSQV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25N3O3S2/c1-9(2)20-16(22)13-10(3)11(4)24-15(13)19-17(20)25-12(5)14(21)18-7-8-23-6/h9,12H,7-8H2,1-6H3,(H,18,21)/t12-/m0/s1.

What are the key properties of (2S)-2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)propanamide?

(2S)-2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)propanamide has a molecular weight of 383.54 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 8726713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).