(E)-2-cyano-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

C28H19FN6O4S2 — CID 45128650

About (E)-2-cyano-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

(E)-2-cyano-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (PubChem CID 45128650) has the molecular formula C28H19FN6O4S2 and a molecular weight of 586.63 g/mol. Its IUPAC name is (E)-2-cyano-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
• PubChem CID: 45128650
• Molecular Formula: C28H19FN6O4S2
• Molecular Weight: 586.63 g/mol
• Exact Mass: 586.09
• IUPAC Name: (E)-2-cyano-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide
• SMILES: COc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)Nc2nnc(SCc3ccccc3F)s2)cc1
• InChI: InChI=1S/C28H19FN6O4S2/c1-38-19-9-11-20(12-10-19)39-25-21(26(37)35-13-5-4-8-23(35)31-25)14-18(15-30)24(36)32-27-33-34-28(41-27)40-16-17-6-2-3-7-22(17)29/h2-14H,16H2,1H3,(H,32,33,36)/b18-14+
• InChIKey: HHEIMEHHAMLTGK-NBVRZTHBSA-N
• XLogP: 5.32
• TPSA: 131.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide (CID 45128650) is (E)-2-cyano-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is COc1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)C(=O)Nc2nnc(SCc3ccccc3F)s2)cc1.

What is the InChIKey of (E)-2-cyano-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?

The InChIKey is HHEIMEHHAMLTGK-NBVRZTHBSA-N. The full InChI is InChI=1S/C28H19FN6O4S2/c1-38-19-9-11-20(12-10-19)39-25-21(26(37)35-13-5-4-8-23(35)31-25)14-18(15-30)24(36)32-27-33-34-28(41-27)40-16-17-6-2-3-7-22(17)29/h2-14H,16H2,1H3,(H,32,33,36)/b18-14+.

What are the key properties of (E)-2-cyano-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide?

(E)-2-cyano-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide has a molecular weight of 586.63 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[2-(4-methoxyphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide is sourced from PubChem (CID 45128650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).