N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C17H15N3O4S — CID 137294363

About N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 137294363) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 137294363
• Molecular Formula: C17H15N3O4S
• Molecular Weight: 357.39 g/mol
• Exact Mass: 357.08
• IUPAC Name: N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H15N3O4S/c1-20(9-14-18-11-4-7-25-15(11)16(21)19-14)17(22)10-2-3-12-13(8-10)24-6-5-23-12/h2-4,7-8H,5-6,9H2,1H3,(H,18,19,21)
• InChIKey: SURMZGZDKOESCK-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 84.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.39
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 137294363) is N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is SURMZGZDKOESCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-20(9-14-18-11-4-7-25-15(11)16(21)19-14)17(22)10-2-3-12-13(8-10)24-6-5-23-12/h2-4,7-8H,5-6,9H2,1H3,(H,18,19,21).

What are the key properties of N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 357.39 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 137294363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).