9-methoxy-1-[(3-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

C19H17N3O4S — CID 512396

About 9-methoxy-1-[(3-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

9-methoxy-1-[(3-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (PubChem CID 512396) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 9-methoxy-1-[(3-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

• Compound Name: 9-methoxy-1-[(3-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
• PubChem CID: 512396
• Molecular Formula: C19H17N3O4S
• Molecular Weight: 383.43 g/mol
• Exact Mass: 383.09
• IUPAC Name: 9-methoxy-1-[(3-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
• SMILES: COc1ccc2sc3c(c2c1)N(Cc1cccc([N+](=O)[O-])c1)CCNC3=O
• InChI: InChI=1S/C19H17N3O4S/c1-26-14-5-6-16-15(10-14)17-18(27-16)19(23)20-7-8-21(17)11-12-3-2-4-13(9-12)22(24)25/h2-6,9-10H,7-8,11H2,1H3,(H,20,23)
• InChIKey: ZIJMBZFYYQTRSY-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 84.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.43
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 9-methoxy-1-[(3-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?

The IUPAC name of 9-methoxy-1-[(3-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (CID 512396) is 9-methoxy-1-[(3-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.

What is the SMILES notation for 9-methoxy-1-[(3-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?

The canonical SMILES for 9-methoxy-1-[(3-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is COc1ccc2sc3c(c2c1)N(Cc1cccc([N+](=O)[O-])c1)CCNC3=O.

What is the InChIKey of 9-methoxy-1-[(3-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?

The InChIKey is ZIJMBZFYYQTRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-26-14-5-6-16-15(10-14)17-18(27-16)19(23)20-7-8-21(17)11-12-3-2-4-13(9-12)22(24)25/h2-6,9-10H,7-8,11H2,1H3,(H,20,23).

What are the key properties of 9-methoxy-1-[(3-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?

9-methoxy-1-[(3-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 383.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-methoxy-1-[(3-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 512396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).