(6E)-6-[[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C31H28N6O2S — CID 98176921

About (6E)-6-[[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 98176921) has the molecular formula C31H28N6O2S and a molecular weight of 548.67 g/mol. Its IUPAC name is (6E)-6-[[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 98176921
• Molecular Formula: C31H28N6O2S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.20
• IUPAC Name: (6E)-6-[[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cn(CCOc3ccccc3[C@H](C)CC)c3ccccc23)/C(=O)N=C2SC(c3cccnc3)=NN2/1
• InChI: InChI=1S/C31H28N6O2S/c1-3-20(2)23-10-5-7-13-27(23)39-16-15-36-19-22(24-11-4-6-12-26(24)36)17-25-28(32)37-31(34-29(25)38)40-30(35-37)21-9-8-14-33-18-21/h4-14,17-20,32H,3,15-16H2,1-2H3/b25-17+,32-28-/t20-/m1/s1
• InChIKey: JRVJUCZZXUJFAC-FXNHLCPTSA-N
• XLogP: 6.30
• TPSA: 95.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-6-[[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 98176921) is (6E)-6-[[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6E)-6-[[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6E)-6-[[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cn(CCOc3ccccc3[C@H](C)CC)c3ccccc23)/C(=O)N=C2SC(c3cccnc3)=NN2/1.

What is the InChIKey of (6E)-6-[[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is JRVJUCZZXUJFAC-FXNHLCPTSA-N. The full InChI is InChI=1S/C31H28N6O2S/c1-3-20(2)23-10-5-7-13-27(23)39-16-15-36-19-22(24-11-4-6-12-26(24)36)17-25-28(32)37-31(34-29(25)38)40-30(35-37)21-9-8-14-33-18-21/h4-14,17-20,32H,3,15-16H2,1-2H3/b25-17+,32-28-/t20-/m1/s1.

What are the key properties of (6E)-6-[[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6E)-6-[[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 548.67 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[1-[2-[2-[(2R)-butan-2-yl]phenoxy]ethyl]indol-3-yl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 98176921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).