2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide

C24H19N5O3S3 — CID 2243033

About 2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide

2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide (PubChem CID 2243033) has the molecular formula C24H19N5O3S3 and a molecular weight of 521.65 g/mol. Its IUPAC name is 2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
• PubChem CID: 2243033
• Molecular Formula: C24H19N5O3S3
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.07
• IUPAC Name: 2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)ns2)nc2scc(-c3ccc(C)o3)c2c1=O
• InChI: InChI=1S/C24H19N5O3S3/c1-3-11-29-22(31)19-16(17-10-9-14(2)32-17)12-33-21(19)27-24(29)34-13-18(30)25-23-26-20(28-35-23)15-7-5-4-6-8-15/h3-10,12H,1,11,13H2,2H3,(H,25,26,28,30)
• InChIKey: SPBVDPFUDZRHMO-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 102.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide?

The IUPAC name of 2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide (CID 2243033) is 2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide.

What is the SMILES notation for 2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide?

The canonical SMILES for 2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide is C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)ns2)nc2scc(-c3ccc(C)o3)c2c1=O.

What is the InChIKey of 2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide?

The InChIKey is SPBVDPFUDZRHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3S3/c1-3-11-29-22(31)19-16(17-10-9-14(2)32-17)12-33-21(19)27-24(29)34-13-18(30)25-23-26-20(28-35-23)15-7-5-4-6-8-15/h3-10,12H,1,11,13H2,2H3,(H,25,26,28,30).

What are the key properties of 2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide?

2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide has a molecular weight of 521.65 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(5-methylfuran-2-yl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide is sourced from PubChem (CID 2243033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).