3-bromo-4-ethoxy-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide

C18H18BrN3O4S — CID 135900624

About 3-bromo-4-ethoxy-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide

3-bromo-4-ethoxy-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide (PubChem CID 135900624) has the molecular formula C18H18BrN3O4S and a molecular weight of 452.33 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-4-ethoxy-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
• PubChem CID: 135900624
• Molecular Formula: C18H18BrN3O4S
• Molecular Weight: 452.33 g/mol
• Exact Mass: 451.02
• IUPAC Name: 3-bromo-4-ethoxy-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide
• SMILES: CCOc1c(Br)cc(C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc1OC
• InChI: InChI=1S/C18H18BrN3O4S/c1-4-26-15-11(19)7-10(8-13(15)25-3)18(24)22(2)9-14-20-12-5-6-27-16(12)17(23)21-14/h5-8H,4,9H2,1-3H3,(H,20,21,23)
• InChIKey: UYZXVTMVEYQRFI-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 84.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.33
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?

The IUPAC name of 3-bromo-4-ethoxy-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide (CID 135900624) is 3-bromo-4-ethoxy-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide.

What is the SMILES notation for 3-bromo-4-ethoxy-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?

The canonical SMILES for 3-bromo-4-ethoxy-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide is CCOc1c(Br)cc(C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc1OC.

What is the InChIKey of 3-bromo-4-ethoxy-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?

The InChIKey is UYZXVTMVEYQRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4S/c1-4-26-15-11(19)7-10(8-13(15)25-3)18(24)22(2)9-14-20-12-5-6-27-16(12)17(23)21-14/h5-8H,4,9H2,1-3H3,(H,20,21,23).

What are the key properties of 3-bromo-4-ethoxy-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide?

3-bromo-4-ethoxy-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide has a molecular weight of 452.33 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-ethoxy-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]benzamide is sourced from PubChem (CID 135900624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).