6-amino-1-(2-methoxyethyl)-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

C17H20N6O4S3 — CID 24572514

About 6-amino-1-(2-methoxyethyl)-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione

6-amino-1-(2-methoxyethyl)-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (PubChem CID 24572514) has the molecular formula C17H20N6O4S3 and a molecular weight of 468.59 g/mol. Its IUPAC name is 6-amino-1-(2-methoxyethyl)-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-1-(2-methoxyethyl)-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
• PubChem CID: 24572514
• Molecular Formula: C17H20N6O4S3
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.07
• IUPAC Name: 6-amino-1-(2-methoxyethyl)-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione
• SMILES: COCCn1c(N)c(C(=O)CSc2nnc(NCCc3cccs3)s2)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H20N6O4S3/c1-27-7-6-23-13(18)12(14(25)20-16(23)26)11(24)9-29-17-22-21-15(30-17)19-5-4-10-3-2-8-28-10/h2-3,8H,4-7,9,18H2,1H3,(H,19,21)(H,20,25,26)
• InChIKey: OWRWBYXIWJRNAM-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 144.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(2-methoxyethyl)-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

The IUPAC name of 6-amino-1-(2-methoxyethyl)-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione (CID 24572514) is 6-amino-1-(2-methoxyethyl)-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-1-(2-methoxyethyl)-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

The canonical SMILES for 6-amino-1-(2-methoxyethyl)-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is COCCn1c(N)c(C(=O)CSc2nnc(NCCc3cccs3)s2)c(=O)[nH]c1=O.

What is the InChIKey of 6-amino-1-(2-methoxyethyl)-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

The InChIKey is OWRWBYXIWJRNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O4S3/c1-27-7-6-23-13(18)12(14(25)20-16(23)26)11(24)9-29-17-22-21-15(30-17)19-5-4-10-3-2-8-28-10/h2-3,8H,4-7,9,18H2,1H3,(H,19,21)(H,20,25,26).

What are the key properties of 6-amino-1-(2-methoxyethyl)-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione?

6-amino-1-(2-methoxyethyl)-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione has a molecular weight of 468.59 g/mol, XLogP of 1.31, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-(2-methoxyethyl)-5-[2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]pyrimidine-2,4-dione is sourced from PubChem (CID 24572514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).