[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate

C18H17N5O5S3 — CID 3442211

About [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate (PubChem CID 3442211) has the molecular formula C18H17N5O5S3 and a molecular weight of 479.57 g/mol. Its IUPAC name is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate.

Molecular Properties

• Compound Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
• PubChem CID: 3442211
• Molecular Formula: C18H17N5O5S3
• Molecular Weight: 479.57 g/mol
• Exact Mass: 479.04
• IUPAC Name: [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate
• SMILES: CSc1nn(-c2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2)c(=S)s1
• InChI: InChI=1S/C18H17N5O5S3/c1-21-13(19)12(14(25)22(2)17(21)27)11(24)8-28-15(26)9-4-6-10(7-5-9)23-18(29)31-16(20-23)30-3/h4-7H,8,19H2,1-3H3
• InChIKey: WPTKEIUGZCUDHA-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 131.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.57
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?

The IUPAC name of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate (CID 3442211) is [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate.

What is the SMILES notation for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?

The canonical SMILES for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate is CSc1nn(-c2ccc(C(=O)OCC(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc2)c(=S)s1.

What is the InChIKey of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?

The InChIKey is WPTKEIUGZCUDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5S3/c1-21-13(19)12(14(25)22(2)17(21)27)11(24)8-28-15(26)9-4-6-10(7-5-9)23-18(29)31-16(20-23)30-3/h4-7H,8,19H2,1-3H3.

What are the key properties of [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate?

[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate has a molecular weight of 479.57 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(5-methylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)benzoate is sourced from PubChem (CID 3442211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).