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

C22H23ClN6O2S2 — CID 118541538

About (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-2-methoxypropyl]-N-methyl-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-[(2S)-2-methoxypropyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 118541538) has the molecular formula C22H23ClN6O2S2 and a molecular weight of 503.05 g/mol. Its IUPAC name is (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-2-methoxypropyl]-N-methyl-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-[(2S)-2-methoxypropyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 118541538
• Molecular Formula: C22H23ClN6O2S2
• Molecular Weight: 503.05 g/mol
• Exact Mass: 502.10
• IUPAC Name: (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-2-methoxypropyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: CO[C@@H](C)CN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5snnc5cc4Cl)c23)C1
• InChI: InChI=1S/C22H23ClN6O2S2/c1-11(31-3)9-29(2)22(30)12-4-5-13-17(6-12)32-21-19(13)20(24-10-25-21)26-15-8-18-16(7-14(15)23)27-28-33-18/h7-8,10-12H,4-6,9H2,1-3H3,(H,24,25,26)/t11-,12-/m0/s1
• InChIKey: AEUVZVSBITUXLJ-RYUDHWBXSA-N
• XLogP: 4.69
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.05
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
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-[(2S)-2-methoxypropyl]-N-methyl-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-[(2S)-2-methoxypropyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 118541538) is (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-2-methoxypropyl]-N-methyl-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-[(2S)-2-methoxypropyl]-N-methyl-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-[(2S)-2-methoxypropyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CO[C@@H](C)CN(C)C(=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-[(2S)-2-methoxypropyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is AEUVZVSBITUXLJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C22H23ClN6O2S2/c1-11(31-3)9-29(2)22(30)12-4-5-13-17(6-12)32-21-19(13)20(24-10-25-21)26-15-8-18-16(7-14(15)23)27-28-33-18/h7-8,10-12H,4-6,9H2,1-3H3,(H,24,25,26)/t11-,12-/m0/s1.

What are the key properties of (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-[(2S)-2-methoxypropyl]-N-methyl-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-[(2S)-2-methoxypropyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 503.05 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 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-[(2S)-2-methoxypropyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118541538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).