(3,3-difluoroazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C21H18F2N6O2S2 — CID 118554263

About (3,3-difluoroazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

(3,3-difluoroazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 118554263) has the molecular formula C21H18F2N6O2S2 and a molecular weight of 488.55 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

• Compound Name: (3,3-difluoroazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• PubChem CID: 118554263
• Molecular Formula: C21H18F2N6O2S2
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.09
• IUPAC Name: (3,3-difluoroazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• SMILES: COc1cc2nnsc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CC(F)(F)C1)C3
• InChI: InChI=1S/C21H18F2N6O2S2/c1-31-14-5-13-16(33-28-27-13)6-12(14)26-18-17-11-3-2-10(20(30)29-7-21(22,23)8-29)4-15(11)32-19(17)25-9-24-18/h5-6,9-10H,2-4,7-8H2,1H3,(H,24,25,26)/t10-/m0/s1
• InChIKey: LEGSCWXFSJXOGR-JTQLQIEISA-N
• XLogP: 4.03
• TPSA: 93.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The IUPAC name of (3,3-difluoroazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 118554263) is (3,3-difluoroazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is COc1cc2nnsc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CC(F)(F)C1)C3.

What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The InChIKey is LEGSCWXFSJXOGR-JTQLQIEISA-N. The full InChI is InChI=1S/C21H18F2N6O2S2/c1-31-14-5-13-16(33-28-27-13)6-12(14)26-18-17-11-3-2-10(20(30)29-7-21(22,23)8-29)4-15(11)32-19(17)25-9-24-18/h5-6,9-10H,2-4,7-8H2,1H3,(H,24,25,26)/t10-/m0/s1.

What are the key properties of (3,3-difluoroazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

(3,3-difluoroazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 488.55 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoroazetidin-1-yl)-[(7S)-4-[(5-methoxy-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 118554263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).