(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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoropyrrolidin-1-yl)methanone

C38H31F2N11O3S4 — CID 159281831

About (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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoropyrrolidin-1-yl)methanone

(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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoropyrrolidin-1-yl)methanone (PubChem CID 159281831) has the molecular formula C38H31F2N11O3S4 and a molecular weight of 856.00 g/mol. Its IUPAC name is (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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoropyrrolidin-1-yl)methanone.

Molecular Properties

• Compound Name: (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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
• PubChem CID: 159281831
• Molecular Formula: C38H31F2N11O3S4
• Molecular Weight: 856.00 g/mol
• Exact Mass: 855.15
• IUPAC Name: (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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
• SMILES: O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1.O=C([C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1)N1CCC(F)(F)C1
• InChI: InChI=1S/C21H18F2N6OS2.C17H13N5O2S2/c22-21(23)5-6-29(9-21)20(30)11-1-3-13-15(7-11)31-19-17(13)18(24-10-25-19)26-12-2-4-14-16(8-12)32-28-27-14;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/h2,4,8,10-11H,1,3,5-7,9H2,(H,24,25,26);2,4,6-8H,1,3,5H2,(H,23,24)(H,18,19,20)/t11-;8-/m00/s1
• InChIKey: KYZWEDAILCJNKB-SFPYWXHZSA-N
• XLogP: 8.04
• TPSA: 184.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.00
LogP ≤ 5	8.04
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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?

The IUPAC name of (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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoropyrrolidin-1-yl)methanone (CID 159281831) is (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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoropyrrolidin-1-yl)methanone.

What is the SMILES notation for (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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?

The canonical SMILES for (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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoropyrrolidin-1-yl)methanone is O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1.O=C([C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1)N1CCC(F)(F)C1.

What is the InChIKey of (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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?

The InChIKey is KYZWEDAILCJNKB-SFPYWXHZSA-N. The full InChI is InChI=1S/C21H18F2N6OS2.C17H13N5O2S2/c22-21(23)5-6-29(9-21)20(30)11-1-3-13-15(7-11)31-19-17(13)18(24-10-25-19)26-12-2-4-14-16(8-12)32-28-27-14;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/h2,4,8,10-11H,1,3,5-7,9H2,(H,24,25,26);2,4,6-8H,1,3,5H2,(H,23,24)(H,18,19,20)/t11-;8-/m00/s1.

What are the key properties of (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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoropyrrolidin-1-yl)methanone?

(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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoropyrrolidin-1-yl)methanone has a molecular weight of 856.00 g/mol, XLogP of 8.04, 6 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)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3,3-difluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 159281831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).