N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-(thiophen-2-ylmethyl)acetamide

C21H17N3O3S3 — CID 34253102

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-(thiophen-2-ylmethyl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 34253102) has the molecular formula C21H17N3O3S3 and a molecular weight of 455.59 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 34253102
• Molecular Formula: C21H17N3O3S3
• Molecular Weight: 455.59 g/mol
• Exact Mass: 455.04
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-(thiophen-2-ylmethyl)acetamide
• SMILES: O=C(CSc1ncnc2ccsc12)N(Cc1cccs1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H17N3O3S3/c25-19(12-30-21-20-16(5-9-29-20)22-13-23-21)24(11-15-2-1-8-28-15)14-3-4-17-18(10-14)27-7-6-26-17/h1-5,8-10,13H,6-7,11-12H2
• InChIKey: CJEPVVUKUYLRJU-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 64.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.59
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-(thiophen-2-ylmethyl)acetamide (CID 34253102) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-(thiophen-2-ylmethyl)acetamide is O=C(CSc1ncnc2ccsc12)N(Cc1cccs1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is CJEPVVUKUYLRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S3/c25-19(12-30-21-20-16(5-9-29-20)22-13-23-21)24(11-15-2-1-8-28-15)14-3-4-17-18(10-14)27-7-6-26-17/h1-5,8-10,13H,6-7,11-12H2.

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-(thiophen-2-ylmethyl)acetamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 455.59 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 34253102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).