5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one

C16H10ClN3OS3 — CID 51124555

About 5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one

5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 51124555) has the molecular formula C16H10ClN3OS3 and a molecular weight of 391.93 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
• PubChem CID: 51124555
• Molecular Formula: C16H10ClN3OS3
• Molecular Weight: 391.93 g/mol
• Exact Mass: 390.97
• IUPAC Name: 5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(CSc2nccs2)nc2scc(-c3ccccc3Cl)c12
• InChI: InChI=1S/C16H10ClN3OS3/c17-11-4-2-1-3-9(11)10-7-23-15-13(10)14(21)19-12(20-15)8-24-16-18-5-6-22-16/h1-7H,8H2,(H,19,20,21)
• InChIKey: WQSKHJCSAJUALO-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.93
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 51124555) is 5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CSc2nccs2)nc2scc(-c3ccccc3Cl)c12.

What is the InChIKey of 5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?

The InChIKey is WQSKHJCSAJUALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3OS3/c17-11-4-2-1-3-9(11)10-7-23-15-13(10)14(21)19-12(20-15)8-24-16-18-5-6-22-16/h1-7H,8H2,(H,19,20,21).

What are the key properties of 5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?

5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 391.93 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 51124555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).