Carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate

C₁₄H₁₁N₅O₃S — CID 90929998

About Carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate

Carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate (PubChem CID 90929998) has the molecular formula C₁₄H₁₁N₅O₃S and a molecular weight of 329.34 g/mol. Its IUPAC name is carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: Carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
• PubChem CID: 90929998
• Molecular Formula: C₁₄H₁₁N₅O₃S
• Molecular Weight: 329.34 g/mol
• Exact Mass: 329.06
• IUPAC Name: carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate
• SMILES: NC(=O)OC(=O)c1nc(NCc2cccnc2)nc2ccsc12
• InChI: InChI=1S/C14H11N5O3S/c15-13(21)22-12(20)10-11-9(3-5-23-11)18-14(19-10)17-7-8-2-1-4-16-6-8/h1-6H,7H2,(H2,15,21)(H,17,18,19)
• InChIKey: BHZLUNSPAXEHOM-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 120.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.34
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?

The IUPAC name of Carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate (CID 90929998) is carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate.

What is the SMILES notation for Carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?

The canonical SMILES for Carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate is NC(=O)OC(=O)c1nc(NCc2cccnc2)nc2ccsc12.

What is the InChIKey of Carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?

The InChIKey is BHZLUNSPAXEHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O3S/c15-13(21)22-12(20)10-11-9(3-5-23-11)18-14(19-10)17-7-8-2-1-4-16-6-8/h1-6H,7H2,(H2,15,21)(H,17,18,19).

What are the key properties of Carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate?

Carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate has a molecular weight of 329.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Carbamoyl 2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 90929998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90929998 — identifiers, structure, computed properties (public domain)

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