N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide

C22H13Cl2N5OS3 — CID 2243120

About N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide

N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 2243120) has the molecular formula C22H13Cl2N5OS3 and a molecular weight of 530.49 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
• PubChem CID: 2243120
• Molecular Formula: C22H13Cl2N5OS3
• Molecular Weight: 530.49 g/mol
• Exact Mass: 528.97
• IUPAC Name: N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide
• SMILES: O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)Nc1nsc(-c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C22H13Cl2N5OS3/c23-14-5-1-12(2-6-14)16-9-31-20-18(16)21(26-11-25-20)32-10-17(30)27-22-28-19(33-29-22)13-3-7-15(24)8-4-13/h1-9,11H,10H2,(H,27,29,30)
• InChIKey: ASZXJZSQZFIWGZ-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 80.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.49
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?

The IUPAC name of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide (CID 2243120) is N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide.

What is the SMILES notation for N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?

The canonical SMILES for N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide is O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)Nc1nsc(-c2ccc(Cl)cc2)n1.

What is the InChIKey of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?

The InChIKey is ASZXJZSQZFIWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2N5OS3/c23-14-5-1-12(2-6-14)16-9-31-20-18(16)21(26-11-25-20)32-10-17(30)27-22-28-19(33-29-22)13-3-7-15(24)8-4-13/h1-9,11H,10H2,(H,27,29,30).

What are the key properties of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide?

N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 530.49 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 2243120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).