(4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one

C21H17ClN4O2S2 — CID 69487090

About (4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 69487090) has the molecular formula C21H17ClN4O2S2 and a molecular weight of 456.98 g/mol. Its IUPAC name is (4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

• Compound Name: (4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
• PubChem CID: 69487090
• Molecular Formula: C21H17ClN4O2S2
• Molecular Weight: 456.98 g/mol
• Exact Mass: 456.05
• IUPAC Name: (4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
• SMILES: COc1ccc(C2=NN(c3nc(-c4cccs4)ns3)C(=O)[C@@H]3CC=CC[C@H]23)cc1Cl
• InChI: InChI=1S/C21H17ClN4O2S2/c1-28-16-9-8-12(11-15(16)22)18-13-5-2-3-6-14(13)20(27)26(24-18)21-23-19(25-30-21)17-7-4-10-29-17/h2-4,7-11,13-14H,5-6H2,1H3/t13-,14+/m0/s1
• InChIKey: LMKVPAUGSCDEIT-UONOGXRCSA-N
• XLogP: 5.26
• TPSA: 67.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.98
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?

The IUPAC name of (4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 69487090) is (4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

What is the SMILES notation for (4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?

The canonical SMILES for (4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(c3nc(-c4cccs4)ns3)C(=O)[C@@H]3CC=CC[C@H]23)cc1Cl.

What is the InChIKey of (4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?

The InChIKey is LMKVPAUGSCDEIT-UONOGXRCSA-N. The full InChI is InChI=1S/C21H17ClN4O2S2/c1-28-16-9-8-12(11-15(16)22)18-13-5-2-3-6-14(13)20(27)26(24-18)21-23-19(25-30-21)17-7-4-10-29-17/h2-4,7-11,13-14H,5-6H2,1H3/t13-,14+/m0/s1.

What are the key properties of (4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one?

(4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 456.98 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aR)-4-(3-chloro-4-methoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 69487090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).