2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C19H23N7O3S3 — CID 40859622

About 2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 40859622) has the molecular formula C19H23N7O3S3 and a molecular weight of 493.64 g/mol. Its IUPAC name is 2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 40859622
• Molecular Formula: C19H23N7O3S3
• Molecular Weight: 493.64 g/mol
• Exact Mass: 493.10
• IUPAC Name: 2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: CCSc1nnc(NC(=O)CSc2nc(C3CCCC3)nc3c2c(=O)n(C)c(=O)n3C)s1
• InChI: InChI=1S/C19H23N7O3S3/c1-4-30-18-24-23-17(32-18)20-11(27)9-31-15-12-14(25(2)19(29)26(3)16(12)28)21-13(22-15)10-7-5-6-8-10/h10H,4-9H2,1-3H3,(H,20,23,27)
• InChIKey: PLOZBQXHINFFCD-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 124.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.64
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 40859622) is 2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCSc1nnc(NC(=O)CSc2nc(C3CCCC3)nc3c2c(=O)n(C)c(=O)n3C)s1.

What is the InChIKey of 2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is PLOZBQXHINFFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O3S3/c1-4-30-18-24-23-17(32-18)20-11(27)9-31-15-12-14(25(2)19(29)26(3)16(12)28)21-13(22-15)10-7-5-6-8-10/h10H,4-9H2,1-3H3,(H,20,23,27).

What are the key properties of 2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 493.64 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 40859622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).