2-benzylsulfanyl-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C30H25N5O3S2 — CID 4871815

About 2-benzylsulfanyl-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

2-benzylsulfanyl-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4871815) has the molecular formula C30H25N5O3S2 and a molecular weight of 567.70 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 4871815
• Molecular Formula: C30H25N5O3S2
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.14
• IUPAC Name: 2-benzylsulfanyl-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1/C(=Cc2cn(CCOc3ccccc3OC)c3ccccc23)C(=O)N=C2SC(SCc3ccccc3)=NN21
• InChI: InChI=1S/C30H25N5O3S2/c1-37-25-13-7-8-14-26(25)38-16-15-34-18-21(22-11-5-6-12-24(22)34)17-23-27(31)35-29(32-28(23)36)40-30(33-35)39-19-20-9-3-2-4-10-20/h2-14,17-18,31H,15-16,19H2,1H3/b23-17?,31-27-
• InChIKey: RJMAHCYUHWVJCE-YZIOJCGUSA-N
• XLogP: 6.24
• TPSA: 92.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.70
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-benzylsulfanyl-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 2-benzylsulfanyl-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4871815) is 2-benzylsulfanyl-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 2-benzylsulfanyl-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cn(CCOc3ccccc3OC)c3ccccc23)C(=O)N=C2SC(SCc3ccccc3)=NN21.

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

The InChIKey is RJMAHCYUHWVJCE-YZIOJCGUSA-N. The full InChI is InChI=1S/C30H25N5O3S2/c1-37-25-13-7-8-14-26(25)38-16-15-34-18-21(22-11-5-6-12-24(22)34)17-23-27(31)35-29(32-28(23)36)40-30(33-35)39-19-20-9-3-2-4-10-20/h2-14,17-18,31H,15-16,19H2,1H3/b23-17?,31-27-.

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

2-benzylsulfanyl-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 567.70 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-5-imino-6-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 4871815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).