(7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-(2-hydroxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C21H21ClN6O2S2 — CID 118541462

About (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-(2-hydroxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

(7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-(2-hydroxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 118541462) has the molecular formula C21H21ClN6O2S2 and a molecular weight of 489.03 g/mol. Its IUPAC name is (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-(2-hydroxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-(2-hydroxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 118541462
• Molecular Formula: C21H21ClN6O2S2
• Molecular Weight: 489.03 g/mol
• Exact Mass: 488.09
• IUPAC Name: (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-(2-hydroxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: CC(C)(O)CNC(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5snnc5cc4Cl)c23)C1
• InChI: InChI=1S/C21H21ClN6O2S2/c1-21(2,30)8-23-19(29)10-3-4-11-15(5-10)31-20-17(11)18(24-9-25-20)26-13-7-16-14(6-12(13)22)27-28-32-16/h6-7,9-10,30H,3-5,8H2,1-2H3,(H,23,29)(H,24,25,26)/t10-/m0/s1
• InChIKey: RPJIDCOHSKXTME-JTQLQIEISA-N
• XLogP: 4.09
• TPSA: 112.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.03
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-(2-hydroxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-(2-hydroxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 118541462) is (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-(2-hydroxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-(2-hydroxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-(2-hydroxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CC(C)(O)CNC(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5snnc5cc4Cl)c23)C1.

What is the InChIKey of (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-(2-hydroxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is RPJIDCOHSKXTME-JTQLQIEISA-N. The full InChI is InChI=1S/C21H21ClN6O2S2/c1-21(2,30)8-23-19(29)10-3-4-11-15(5-10)31-20-17(11)18(24-9-25-20)26-13-7-16-14(6-12(13)22)27-28-32-16/h6-7,9-10,30H,3-5,8H2,1-2H3,(H,23,29)(H,24,25,26)/t10-/m0/s1.

What are the key properties of (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-(2-hydroxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

(7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-(2-hydroxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 489.03 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-(2-hydroxy-2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118541462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).