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

C19H17ClN6OS2 — CID 123715453

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

4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 123715453) has the molecular formula C19H17ClN6OS2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 123715453
• Molecular Formula: C19H17ClN6OS2
• Molecular Weight: 444.97 g/mol
• Exact Mass: 444.06
• IUPAC Name: 4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: CN(C)C(=O)C1CCc2c(sc3ncnc(Nc4cc5snnc5cc4Cl)c23)C1
• InChI: InChI=1S/C19H17ClN6OS2/c1-26(2)19(27)9-3-4-10-14(5-9)28-18-16(10)17(21-8-22-18)23-12-7-15-13(6-11(12)20)24-25-29-15/h6-9H,3-5H2,1-2H3,(H,21,22,23)
• InChIKey: CXEFFWNINKNMOX-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.97
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 123715453) is 4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for 4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CN(C)C(=O)C1CCc2c(sc3ncnc(Nc4cc5snnc5cc4Cl)c23)C1.

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

The InChIKey is CXEFFWNINKNMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6OS2/c1-26(2)19(27)9-3-4-10-14(5-9)28-18-16(10)17(21-8-22-18)23-12-7-15-13(6-11(12)20)24-25-29-15/h6-9H,3-5H2,1-2H3,(H,21,22,23).

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

4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 444.97 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 123715453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).