5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

C28H33N7O3S — CID 158066209

About 5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 158066209) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is 5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
• PubChem CID: 158066209
• Molecular Formula: C28H33N7O3S
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.24
• IUPAC Name: 5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
• SMILES: C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCN(C(=O)CC)CC1
• InChI: InChI=1S/C28H33N7O3S/c1-6-25(36)34-12-14-35(15-13-34)39(5,38)21-9-7-8-20(17-21)30-28-29-18-24-26(31-28)32(3)23-11-10-19(2)16-22(23)27(37)33(24)4/h7-11,16-18H,5-6,12-15H2,1-4H3,(H,29,30,31)
• InChIKey: FLGICUUQTWHGHW-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 101.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?

The IUPAC name of 5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 158066209) is 5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?

The canonical SMILES for 5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is C=S(=O)(c1cccc(Nc2ncc3c(n2)N(C)c2ccc(C)cc2C(=O)N3C)c1)N1CCN(C(=O)CC)CC1.

What is the InChIKey of 5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?

The InChIKey is FLGICUUQTWHGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-6-25(36)34-12-14-35(15-13-34)39(5,38)21-9-7-8-20(17-21)30-28-29-18-24-26(31-28)32(3)23-11-10-19(2)16-22(23)27(37)33(24)4/h7-11,16-18H,5-6,12-15H2,1-4H3,(H,29,30,31).

What are the key properties of 5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?

5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 547.69 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,8,11-trimethyl-2-[3-[methylidene-oxo-(4-propanoylpiperazin-1-yl)-λ6-sulfanyl]anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 158066209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).