(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

C37H31F2N11O3S4 — CID 161123734

About (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 161123734) has the molecular formula C37H31F2N11O3S4 and a molecular weight of 843.99 g/mol. Its IUPAC name is (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 161123734
• Molecular Formula: C37H31F2N11O3S4
• Molecular Weight: 843.99 g/mol
• Exact Mass: 843.15
• IUPAC Name: (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: CN(CC(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1.O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1
• InChI: InChI=1S/C20H18F2N6OS2.C17H13N5O2S2/c1-28(8-16(21)22)20(29)10-2-4-12-14(6-10)30-19-17(12)18(23-9-24-19)25-11-3-5-13-15(7-11)31-27-26-13;23-17(24)8-1-3-10-12(5-8)25-16-14(10)15(18-7-19-16)20-9-2-4-11-13(6-9)26-22-21-11/h3,5,7,9-10,16H,2,4,6,8H2,1H3,(H,23,24,25);2,4,6-8H,1,3,5H2,(H,23,24)(H,18,19,20)/t10-;8-/m00/s1
• InChIKey: ULHAWVDIINREEJ-LFRTUGGPSA-N
• XLogP: 7.90
• TPSA: 184.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.99
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The IUPAC name of (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 161123734) is (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

What is the SMILES notation for (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The canonical SMILES for (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is CN(CC(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1.O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1.

What is the InChIKey of (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The InChIKey is ULHAWVDIINREEJ-LFRTUGGPSA-N. The full InChI is InChI=1S/C20H18F2N6OS2.C17H13N5O2S2/c1-28(8-16(21)22)20(29)10-2-4-12-14(6-10)30-19-17(12)18(23-9-24-19)25-11-3-5-13-15(7-11)31-27-26-13;23-17(24)8-1-3-10-12(5-8)25-16-14(10)15(18-7-19-16)20-9-2-4-11-13(6-9)26-22-21-11/h3,5,7,9-10,16H,2,4,6,8H2,1H3,(H,23,24,25);2,4,6-8H,1,3,5H2,(H,23,24)(H,18,19,20)/t10-;8-/m00/s1.

What are the key properties of (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 843.99 g/mol, XLogP of 7.90, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-N-(2,2-difluoroethyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 161123734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).