(3-hydroxy-3-methylazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

C40H37N11O6S4 — CID 161449109

About (3-hydroxy-3-methylazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

(3-hydroxy-3-methylazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 161449109) has the molecular formula C40H37N11O6S4 and a molecular weight of 896.07 g/mol. Its IUPAC name is (3-hydroxy-3-methylazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: (3-hydroxy-3-methylazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 161449109
• Molecular Formula: C40H37N11O6S4
• Molecular Weight: 896.07 g/mol
• Exact Mass: 895.18
• IUPAC Name: (3-hydroxy-3-methylazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: COc1cc2nnsc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CC(C)(O)C1)C3.COc1cc2nnsc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)O)C3
• InChI: InChI=1S/C22H22N6O3S2.C18H15N5O3S2/c1-22(30)8-28(9-22)21(29)11-3-4-12-16(5-11)32-20-18(12)19(23-10-24-20)25-13-7-17-14(26-27-33-17)6-15(13)31-2;1-26-12-5-11-14(28-23-22-11)6-10(12)21-16-15-9-3-2-8(18(24)25)4-13(9)27-17(15)20-7-19-16/h6-7,10-11,30H,3-5,8-9H2,1-2H3,(H,23,24,25);5-8H,2-4H2,1H3,(H,24,25)(H,19,20,21)/t11-;8-/m00/s1
• InChIKey: WAHFCPKADAMHEP-SFPYWXHZSA-N
• XLogP: 6.78
• TPSA: 223.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.07
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The IUPAC name of (3-hydroxy-3-methylazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 161449109) is (3-hydroxy-3-methylazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

What is the SMILES notation for (3-hydroxy-3-methylazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The canonical SMILES for (3-hydroxy-3-methylazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is COc1cc2nnsc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CC(C)(O)C1)C3.COc1cc2nnsc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)O)C3.

What is the InChIKey of (3-hydroxy-3-methylazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The InChIKey is WAHFCPKADAMHEP-SFPYWXHZSA-N. The full InChI is InChI=1S/C22H22N6O3S2.C18H15N5O3S2/c1-22(30)8-28(9-22)21(29)11-3-4-12-16(5-11)32-20-18(12)19(23-10-24-20)25-13-7-17-14(26-27-33-17)6-15(13)31-2;1-26-12-5-11-14(28-23-22-11)6-10(12)21-16-15-9-3-2-8(18(24)25)4-13(9)27-17(15)20-7-19-16/h6-7,10-11,30H,3-5,8-9H2,1-2H3,(H,23,24,25);5-8H,2-4H2,1H3,(H,24,25)(H,19,20,21)/t11-;8-/m00/s1.

What are the key properties of (3-hydroxy-3-methylazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

(3-hydroxy-3-methylazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 896.07 g/mol, XLogP of 6.78, 8 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-3-methylazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 161449109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).