azetidin-1-yl-[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

C37H31N11O3S4 — CID 159981150

About azetidin-1-yl-[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

azetidin-1-yl-[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 159981150) has the molecular formula C37H31N11O3S4 and a molecular weight of 806.00 g/mol. Its IUPAC name is azetidin-1-yl-[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(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: azetidin-1-yl-[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 159981150
• Molecular Formula: C37H31N11O3S4
• Molecular Weight: 806.00 g/mol
• Exact Mass: 805.15
• IUPAC Name: azetidin-1-yl-[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1.O=C([C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1)N1CCC1
• InChI: InChI=1S/C20H18N6OS2.C17H13N5O2S2/c27-20(26-6-1-7-26)11-2-4-13-15(8-11)28-19-17(13)18(21-10-22-19)23-12-3-5-14-16(9-12)29-25-24-14;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/h3,5,9-11H,1-2,4,6-8H2,(H,21,22,23);2,4,6-8H,1,3,5H2,(H,23,24)(H,18,19,20)/t11-;8-/m00/s1
• InChIKey: OFUCWLRNKWPBQT-SFPYWXHZSA-N
• XLogP: 7.41
• TPSA: 184.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.00
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(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 azetidin-1-yl-[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 159981150) is azetidin-1-yl-[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(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 azetidin-1-yl-[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(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 azetidin-1-yl-[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1.O=C([C@H]1CCc2c(sc3ncnc(Nc4ccc5nnsc5c4)c23)C1)N1CCC1.

What is the InChIKey of azetidin-1-yl-[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(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 OFUCWLRNKWPBQT-SFPYWXHZSA-N. The full InChI is InChI=1S/C20H18N6OS2.C17H13N5O2S2/c27-20(26-6-1-7-26)11-2-4-13-15(8-11)28-19-17(13)18(21-10-22-19)23-12-3-5-14-16(9-12)29-25-24-14;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/h3,5,9-11H,1-2,4,6-8H2,(H,21,22,23);2,4,6-8H,1,3,5H2,(H,23,24)(H,18,19,20)/t11-;8-/m00/s1.

What are the key properties of azetidin-1-yl-[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

azetidin-1-yl-[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(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 806.00 g/mol, XLogP of 7.41, 6 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-1-yl-[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(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 159981150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).