N-benzyl-N-methyl-2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C26H25N3O2S2 — CID 1412500

About N-benzyl-N-methyl-2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N-benzyl-N-methyl-2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 1412500) has the molecular formula C26H25N3O2S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-methyl-2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 1412500
• Molecular Formula: C26H25N3O2S2
• Molecular Weight: 475.64 g/mol
• Exact Mass: 475.14
• IUPAC Name: N-benzyl-N-methyl-2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: CN(Cc1ccccc1)C(=O)CSc1nc2scc(-c3ccc4c(c3)CCCC4)c2c(=O)[nH]1
• InChI: InChI=1S/C26H25N3O2S2/c1-29(14-17-7-3-2-4-8-17)22(30)16-33-26-27-24(31)23-21(15-32-25(23)28-26)20-12-11-18-9-5-6-10-19(18)13-20/h2-4,7-8,11-13,15H,5-6,9-10,14,16H2,1H3,(H,27,28,31)
• InChIKey: YXCYSELSDCIJIR-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 66.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.64
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-benzyl-N-methyl-2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 1412500) is N-benzyl-N-methyl-2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-benzyl-N-methyl-2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-benzyl-N-methyl-2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is CN(Cc1ccccc1)C(=O)CSc1nc2scc(-c3ccc4c(c3)CCCC4)c2c(=O)[nH]1.

What is the InChIKey of N-benzyl-N-methyl-2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is YXCYSELSDCIJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S2/c1-29(14-17-7-3-2-4-8-17)22(30)16-33-26-27-24(31)23-21(15-32-25(23)28-26)20-12-11-18-9-5-6-10-19(18)13-20/h2-4,7-8,11-13,15H,5-6,9-10,14,16H2,1H3,(H,27,28,31).

What are the key properties of N-benzyl-N-methyl-2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?

N-benzyl-N-methyl-2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 475.64 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-methyl-2-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 1412500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).