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

C22H22ClN7O2S2 — CID 118541481

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

(7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-[3-(dimethylamino)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 118541481) has the molecular formula C22H22ClN7O2S2 and a molecular weight of 516.05 g/mol. Its IUPAC name is (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-[3-(dimethylamino)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-[3-(dimethylamino)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 118541481
• Molecular Formula: C22H22ClN7O2S2
• Molecular Weight: 516.05 g/mol
• Exact Mass: 515.10
• IUPAC Name: (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-[3-(dimethylamino)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: CN(C)C(=O)CCNC(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5snnc5cc4Cl)c23)C1
• InChI: InChI=1S/C22H22ClN7O2S2/c1-30(2)18(31)5-6-24-21(32)11-3-4-12-16(7-11)33-22-19(12)20(25-10-26-22)27-14-9-17-15(8-13(14)23)28-29-34-17/h8-11H,3-7H2,1-2H3,(H,24,32)(H,25,26,27)/t11-/m0/s1
• InChIKey: XBCFUVGTJQIRFC-NSHDSACASA-N
• XLogP: 3.79
• TPSA: 113.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.05
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-[3-(dimethylamino)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 118541481) is (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-[3-(dimethylamino)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-[3-(dimethylamino)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CN(C)C(=O)CCNC(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5snnc5cc4Cl)c23)C1.

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

The InChIKey is XBCFUVGTJQIRFC-NSHDSACASA-N. The full InChI is InChI=1S/C22H22ClN7O2S2/c1-30(2)18(31)5-6-24-21(32)11-3-4-12-16(7-11)33-22-19(12)20(25-10-26-22)27-14-9-17-15(8-13(14)23)28-29-34-17/h8-11H,3-7H2,1-2H3,(H,24,32)(H,25,26,27)/t11-/m0/s1.

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

(7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-[3-(dimethylamino)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 516.05 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N-[3-(dimethylamino)-3-oxopropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118541481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).