[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl] N-ethanimidoyl-N-propan-2-ylcarbamimidothioate

C23H27N7O2S — CID 146201893

About [7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl] N-ethanimidoyl-N-propan-2-ylcarbamimidothioate

[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl] N-ethanimidoyl-N-propan-2-ylcarbamimidothioate (PubChem CID 146201893) has the molecular formula C23H27N7O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is [7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl] N-ethanimidoyl-N-propan-2-ylcarbamimidothioate.

Molecular Properties

• Compound Name: [7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl] N-ethanimidoyl-N-propan-2-ylcarbamimidothioate
• PubChem CID: 146201893
• Molecular Formula: C23H27N7O2S
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.19
• IUPAC Name: [7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl] N-ethanimidoyl-N-propan-2-ylcarbamimidothioate
• SMILES: [H]/N=C(\C)N(/C(=N\[H])Sc1nc(C)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)C(C)C
• InChI: InChI=1S/C23H27N7O2S/c1-10(2)30(13(5)24)23(25)33-22-20-15-9-18(31-7)16(19-11(3)29-32-12(19)4)8-17(15)28-21(20)26-14(6)27-22/h8-10,24-25H,1-7H3,(H,26,27,28)/b24-13+,25-23+
• InChIKey: SWNYEJATVQBXFL-OBYGDSCDSA-N
• XLogP: 5.43
• TPSA: 127.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl] N-ethanimidoyl-N-propan-2-ylcarbamimidothioate?

The IUPAC name of [7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl] N-ethanimidoyl-N-propan-2-ylcarbamimidothioate (CID 146201893) is [7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl] N-ethanimidoyl-N-propan-2-ylcarbamimidothioate.

What is the SMILES notation for [7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl] N-ethanimidoyl-N-propan-2-ylcarbamimidothioate?

The canonical SMILES for [7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl] N-ethanimidoyl-N-propan-2-ylcarbamimidothioate is [H]/N=C(\C)N(/C(=N\[H])Sc1nc(C)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12)C(C)C.

What is the InChIKey of [7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl] N-ethanimidoyl-N-propan-2-ylcarbamimidothioate?

The InChIKey is SWNYEJATVQBXFL-OBYGDSCDSA-N. The full InChI is InChI=1S/C23H27N7O2S/c1-10(2)30(13(5)24)23(25)33-22-20-15-9-18(31-7)16(19-11(3)29-32-12(19)4)8-17(15)28-21(20)26-14(6)27-22/h8-10,24-25H,1-7H3,(H,26,27,28)/b24-13+,25-23+.

What are the key properties of [7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl] N-ethanimidoyl-N-propan-2-ylcarbamimidothioate?

[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl] N-ethanimidoyl-N-propan-2-ylcarbamimidothioate has a molecular weight of 465.58 g/mol, XLogP of 5.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl] N-ethanimidoyl-N-propan-2-ylcarbamimidothioate is sourced from PubChem (CID 146201893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).