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

C39H34F3N11O5S4 — CID 158582276

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

(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;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 158582276) has the molecular formula C39H34F3N11O5S4 and a molecular weight of 922.03 g/mol. Its IUPAC name is (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;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: (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;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 158582276
• Molecular Formula: C39H34F3N11O5S4
• Molecular Weight: 922.03 g/mol
• Exact Mass: 921.16
• IUPAC Name: (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;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: COc1cc2nnsc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)NCCC(F)(F)F)C3.COc1cc2nnsc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)O)C3
• InChI: InChI=1S/C21H19F3N6O2S2.C18H15N5O3S2/c1-32-14-7-13-16(34-30-29-13)8-12(14)28-18-17-11-3-2-10(19(31)25-5-4-21(22,23)24)6-15(11)33-20(17)27-9-26-18;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/h7-10H,2-6H2,1H3,(H,25,31)(H,26,27,28);5-8H,2-4H2,1H3,(H,24,25)(H,19,20,21)/t10-;8-/m00/s1
• InChIKey: HTJZQSXJRZIENM-LFRTUGGPSA-N
• XLogP: 8.26
• TPSA: 212.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.03
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of (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;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 158582276) is (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;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

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

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

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

The InChIKey is HTJZQSXJRZIENM-LFRTUGGPSA-N. The full InChI is InChI=1S/C21H19F3N6O2S2.C18H15N5O3S2/c1-32-14-7-13-16(34-30-29-13)8-12(14)28-18-17-11-3-2-10(19(31)25-5-4-21(22,23)24)6-15(11)33-20(17)27-9-26-18;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/h7-10H,2-6H2,1H3,(H,25,31)(H,26,27,28);5-8H,2-4H2,1H3,(H,24,25)(H,19,20,21)/t10-;8-/m00/s1.

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

(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;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 922.03 g/mol, XLogP of 8.26, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (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;(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 158582276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).