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

C22H24N6O3S2 — CID 118554386

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

(7S)-N-(2-hydroxy-2-methylpropyl)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 118554386) has the molecular formula C22H24N6O3S2 and a molecular weight of 484.61 g/mol. Its IUPAC name is (7S)-N-(2-hydroxy-2-methylpropyl)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-(2-hydroxy-2-methylpropyl)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 118554386
• Molecular Formula: C22H24N6O3S2
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.14
• IUPAC Name: (7S)-N-(2-hydroxy-2-methylpropyl)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: COc1cc2nnsc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)NCC(C)(C)O)C3
• InChI: InChI=1S/C22H24N6O3S2/c1-22(2,30)9-23-20(29)11-4-5-12-16(6-11)32-21-18(12)19(24-10-25-21)26-13-8-17-14(27-28-33-17)7-15(13)31-3/h7-8,10-11,30H,4-6,9H2,1-3H3,(H,23,29)(H,24,25,26)/t11-/m0/s1
• InChIKey: ADXDYCALHRFGJH-NSHDSACASA-N
• XLogP: 3.44
• TPSA: 122.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (7S)-N-(2-hydroxy-2-methylpropyl)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 118554386) is (7S)-N-(2-hydroxy-2-methylpropyl)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for (7S)-N-(2-hydroxy-2-methylpropyl)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is COc1cc2nnsc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)NCC(C)(C)O)C3.

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

The InChIKey is ADXDYCALHRFGJH-NSHDSACASA-N. The full InChI is InChI=1S/C22H24N6O3S2/c1-22(2,30)9-23-20(29)11-4-5-12-16(6-11)32-21-18(12)19(24-10-25-21)26-13-8-17-14(27-28-33-17)7-15(13)31-3/h7-8,10-11,30H,4-6,9H2,1-3H3,(H,23,29)(H,24,25,26)/t11-/m0/s1.

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

(7S)-N-(2-hydroxy-2-methylpropyl)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 484.61 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-(2-hydroxy-2-methylpropyl)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118554386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).