5-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C22H15F2N5OS3 — CID 24519647

About 5-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 24519647) has the molecular formula C22H15F2N5OS3 and a molecular weight of 499.59 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 24519647
• Molecular Formula: C22H15F2N5OS3
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.04
• IUPAC Name: 5-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(CSc2nnc(NCc3ccc(F)cc3)s2)nc2scc(-c3ccc(F)cc3)c12
• InChI: InChI=1S/C22H15F2N5OS3/c23-14-5-1-12(2-6-14)9-25-21-28-29-22(33-21)32-11-17-26-19(30)18-16(10-31-20(18)27-17)13-3-7-15(24)8-4-13/h1-8,10H,9,11H2,(H,25,28)(H,26,27,30)
• InChIKey: QVLHLZBWXAFBDT-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 24519647) is 5-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CSc2nnc(NCc3ccc(F)cc3)s2)nc2scc(-c3ccc(F)cc3)c12.

What is the InChIKey of 5-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is QVLHLZBWXAFBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N5OS3/c23-14-5-1-12(2-6-14)9-25-21-28-29-22(33-21)32-11-17-26-19(30)18-16(10-31-20(18)27-17)13-3-7-15(24)8-4-13/h1-8,10H,9,11H2,(H,25,28)(H,26,27,30).

What are the key properties of 5-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?

5-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 499.59 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24519647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).