ethyl 5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazole-2-carboxylate

C23H21N5O6S — CID 69436160

About ethyl 5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazole-2-carboxylate

ethyl 5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 69436160) has the molecular formula C23H21N5O6S and a molecular weight of 495.52 g/mol. Its IUPAC name is ethyl 5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazole-2-carboxylate
• PubChem CID: 69436160
• Molecular Formula: C23H21N5O6S
• Molecular Weight: 495.52 g/mol
• Exact Mass: 495.12
• IUPAC Name: ethyl 5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazole-2-carboxylate
• SMILES: CCOC(=O)c1nnc(N2N=C(c3ccc([N+](=O)[O-])c(C)c3)c3cc4c(cc3C[C@H]2C)OCO4)s1
• InChI: InChI=1S/C23H21N5O6S/c1-4-32-22(29)21-24-25-23(35-21)27-13(3)8-15-9-18-19(34-11-33-18)10-16(15)20(26-27)14-5-6-17(28(30)31)12(2)7-14/h5-7,9-10,13H,4,8,11H2,1-3H3/t13-/m1/s1
• InChIKey: HDDIMVDSLSBDFB-CYBMUJFWSA-N
• XLogP: 3.86
• TPSA: 129.28 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.52
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazole-2-carboxylate?

The IUPAC name of ethyl 5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazole-2-carboxylate (CID 69436160) is ethyl 5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazole-2-carboxylate.

What is the SMILES notation for ethyl 5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazole-2-carboxylate?

The canonical SMILES for ethyl 5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(N2N=C(c3ccc([N+](=O)[O-])c(C)c3)c3cc4c(cc3C[C@H]2C)OCO4)s1.

What is the InChIKey of ethyl 5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazole-2-carboxylate?

The InChIKey is HDDIMVDSLSBDFB-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21N5O6S/c1-4-32-22(29)21-24-25-23(35-21)27-13(3)8-15-9-18-19(34-11-33-18)10-16(15)20(26-27)14-5-6-17(28(30)31)12(2)7-14/h5-7,9-10,13H,4,8,11H2,1-3H3/t13-/m1/s1.

What are the key properties of ethyl 5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazole-2-carboxylate?

ethyl 5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 495.52 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(8R)-8-methyl-5-(3-methyl-4-nitrophenyl)-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 69436160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).