N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]thiophene-3-carboxamide

C25H18N4O5S — CID 69218732

IUPACN-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]thiophene-3-carboxamide
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(NC(=O)c4ccsc4)cc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H18N4O5S/c1-34-23-11-15(3-7-22(23)29(32)33)14-2-5-18-20(10-14)27-19-6-4-17(12-21(19)28-25(18)31)26-24(30)16-8-9-35-13-16/h2-13,27H,1H3,(H,26,30)(H,28,31)
InChIKeyUEAAFLZOOWCJEH-UHFFFAOYSA-N
MW486.51 g/mol
LogP5.89
Rot. Bonds5

About N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]thiophene-3-carboxamide

N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]thiophene-3-carboxamide (PubChem CID 69218732) has the molecular formula C25H18N4O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]thiophene-3-carboxamide
PubChem CID69218732
Molecular FormulaC25H18N4O5S
Molecular Weight486.51 g/mol
Exact Mass486.10
IUPAC NameN-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]thiophene-3-carboxamide
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(NC(=O)c4ccsc4)cc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H18N4O5S/c1-34-23-11-15(3-7-22(23)29(32)33)14-2-5-18-20(10-14)27-19-6-4-17(12-21(19)28-25(18)31)26-24(30)16-8-9-35-13-16/h2-13,27H,1H3,(H,26,30)(H,28,31)
InChIKeyUEAAFLZOOWCJEH-UHFFFAOYSA-N
XLogP5.89
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]thiophene-3-carboxamide?
The IUPAC name of N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]thiophene-3-carboxamide (CID 69218732) is N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]thiophene-3-carboxamide is COc1cc(-c2ccc3c(c2)Nc2ccc(NC(=O)c4ccsc4)cc2NC3=O)ccc1[N+](=O)[O-].
What is the InChIKey of N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]thiophene-3-carboxamide?
The InChIKey is UEAAFLZOOWCJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O5S/c1-34-23-11-15(3-7-22(23)29(32)33)14-2-5-18-20(10-14)27-19-6-4-17(12-21(19)28-25(18)31)26-24(30)16-8-9-35-13-16/h2-13,27H,1H3,(H,26,30)(H,28,31).
What are the key properties of N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]thiophene-3-carboxamide?
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]thiophene-3-carboxamide has a molecular weight of 486.51 g/mol, XLogP of 5.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]thiophene-3-carboxamide is sourced from PubChem (CID 69218732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).