(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-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

C38H35N11O5S4 — CID 158155309

About (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-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,N-dimethyl-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 (PubChem CID 158155309) has the molecular formula C38H35N11O5S4 and a molecular weight of 854.04 g/mol. Its IUPAC name is (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-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.

Molecular Properties

• Compound Name: (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-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
• PubChem CID: 158155309
• Molecular Formula: C38H35N11O5S4
• Molecular Weight: 854.04 g/mol
• Exact Mass: 853.17
• IUPAC Name: (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-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
• SMILES: COc1cc2nnsc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)C)C3.COc1cc2nnsc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)O)C3
• InChI: InChI=1S/C20H20N6O2S2.C18H15N5O3S2/c1-26(2)20(27)10-4-5-11-15(6-10)29-19-17(11)18(21-9-22-19)23-12-8-16-13(24-25-30-16)7-14(12)28-3;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,4-6H2,1-3H3,(H,21,22,23);5-8H,2-4H2,1H3,(H,24,25)(H,19,20,21)/t10-;8-/m00/s1
• InChIKey: FVPJZZSULPEDCF-LFRTUGGPSA-N
• XLogP: 7.28
• TPSA: 203.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.04
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
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]-N,N-dimethyl-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?

The IUPAC name of (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-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 (CID 158155309) is (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-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.

What is the SMILES notation for (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-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?

The canonical SMILES for (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-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 is COc1cc2nnsc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N(C)C)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]-N,N-dimethyl-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?

The InChIKey is FVPJZZSULPEDCF-LFRTUGGPSA-N. The full InChI is InChI=1S/C20H20N6O2S2.C18H15N5O3S2/c1-26(2)20(27)10-4-5-11-15(6-10)29-19-17(11)18(21-9-22-19)23-12-8-16-13(24-25-30-16)7-14(12)28-3;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,4-6H2,1-3H3,(H,21,22,23);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]-N,N-dimethyl-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,N-dimethyl-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 has a molecular weight of 854.04 g/mol, XLogP of 7.28, 8 rotatable bonds, 3 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]-N,N-dimethyl-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 is sourced from PubChem (CID 158155309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).