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

C19H18N6O2S2 — CID 130227923

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

(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 130227923) has the molecular formula C19H18N6O2S2 and a molecular weight of 426.53 g/mol. Its IUPAC name is (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-methyl-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]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 130227923
• Molecular Formula: C19H18N6O2S2
• Molecular Weight: 426.53 g/mol
• Exact Mass: 426.09
• IUPAC Name: (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: CNC(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5snnc5cc4OC)c23)C1
• InChI: InChI=1S/C19H18N6O2S2/c1-20-18(26)9-3-4-10-14(5-9)28-19-16(10)17(21-8-22-19)23-11-7-15-12(24-25-29-15)6-13(11)27-2/h6-9H,3-5H2,1-2H3,(H,20,26)(H,21,22,23)/t9-/m0/s1
• InChIKey: IOMZUDQRRGFSMG-VIFPVBQESA-N
• XLogP: 3.30
• TPSA: 101.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.53
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-methyl-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]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 130227923) is (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-methyl-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]-N-methyl-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]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CNC(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5snnc5cc4OC)c23)C1.

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

The InChIKey is IOMZUDQRRGFSMG-VIFPVBQESA-N. The full InChI is InChI=1S/C19H18N6O2S2/c1-20-18(26)9-3-4-10-14(5-9)28-19-16(10)17(21-8-22-19)23-11-7-15-12(24-25-29-15)6-13(11)27-2/h6-9H,3-5H2,1-2H3,(H,20,26)(H,21,22,23)/t9-/m0/s1.

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

(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 426.53 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 130227923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).