(5E)-1-methyl-2-sulfanylidene-5-[(7,7,13,13-tetramethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-4,6-dione

C28H25N3O2S2 — CID 167162994

About (5E)-1-methyl-2-sulfanylidene-5-[(7,7,13,13-tetramethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-4,6-dione

(5E)-1-methyl-2-sulfanylidene-5-[(7,7,13,13-tetramethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-4,6-dione (PubChem CID 167162994) has the molecular formula C28H25N3O2S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is (5E)-1-methyl-2-sulfanylidene-5-[(7,7,13,13-tetramethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-methyl-2-sulfanylidene-5-[(7,7,13,13-tetramethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-4,6-dione
• PubChem CID: 167162994
• Molecular Formula: C28H25N3O2S2
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.14
• IUPAC Name: (5E)-1-methyl-2-sulfanylidene-5-[(7,7,13,13-tetramethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-4,6-dione
• SMILES: CN1C(=O)/C(=C/c2cc3c(s2)N2c4ccccc4C(C)(C)c4cccc(c42)C3(C)C)C(=O)NC1=S
• InChI: InChI=1S/C28H25N3O2S2/c1-27(2)17-9-6-7-12-21(17)31-22-18(27)10-8-11-19(22)28(3,4)20-14-15(35-25(20)31)13-16-23(32)29-26(34)30(5)24(16)33/h6-14H,1-5H3,(H,29,32,34)/b16-13+
• InChIKey: ONSQUGTUNHLRKI-DTQAZKPQSA-N
• XLogP: 5.75
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-methyl-2-sulfanylidene-5-[(7,7,13,13-tetramethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-methyl-2-sulfanylidene-5-[(7,7,13,13-tetramethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-4,6-dione (CID 167162994) is (5E)-1-methyl-2-sulfanylidene-5-[(7,7,13,13-tetramethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-1-methyl-2-sulfanylidene-5-[(7,7,13,13-tetramethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-1-methyl-2-sulfanylidene-5-[(7,7,13,13-tetramethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-4,6-dione is CN1C(=O)/C(=C/c2cc3c(s2)N2c4ccccc4C(C)(C)c4cccc(c42)C3(C)C)C(=O)NC1=S.

What is the InChIKey of (5E)-1-methyl-2-sulfanylidene-5-[(7,7,13,13-tetramethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-4,6-dione?

The InChIKey is ONSQUGTUNHLRKI-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H25N3O2S2/c1-27(2)17-9-6-7-12-21(17)31-22-18(27)10-8-11-19(22)28(3,4)20-14-15(35-25(20)31)13-16-23(32)29-26(34)30(5)24(16)33/h6-14H,1-5H3,(H,29,32,34)/b16-13+.

What are the key properties of (5E)-1-methyl-2-sulfanylidene-5-[(7,7,13,13-tetramethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-4,6-dione?

(5E)-1-methyl-2-sulfanylidene-5-[(7,7,13,13-tetramethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 499.66 g/mol, XLogP of 5.75, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-methyl-2-sulfanylidene-5-[(7,7,13,13-tetramethyl-3-thia-1-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaen-4-yl)methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 167162994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).