N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-2-(4-nitrophenyl)acetamide

C23H19N3O4S — CID 53095073

IUPACN-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-2-(4-nitrophenyl)acetamide
SMILESCCN1C(=O)c2ccccc2Sc2cc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C23H19N3O4S/c1-2-25-19-12-9-16(14-21(19)31-20-6-4-3-5-18(20)23(25)28)24-22(27)13-15-7-10-17(11-8-15)26(29)30/h3-12,14H,2,13H2,1H3,(H,24,27)
InChIKeyXNSISGBUKLRJBO-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.91
Rot. Bonds5

About N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-2-(4-nitrophenyl)acetamide

N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-2-(4-nitrophenyl)acetamide (PubChem CID 53095073) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-2-(4-nitrophenyl)acetamide
PubChem CID53095073
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC NameN-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-2-(4-nitrophenyl)acetamide
SMILESCCN1C(=O)c2ccccc2Sc2cc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C23H19N3O4S/c1-2-25-19-12-9-16(14-21(19)31-20-6-4-3-5-18(20)23(25)28)24-22(27)13-15-7-10-17(11-8-15)26(29)30/h3-12,14H,2,13H2,1H3,(H,24,27)
InChIKeyXNSISGBUKLRJBO-UHFFFAOYSA-N
XLogP4.91
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-2-(4-nitrophenyl)acetamide (CID 53095073) is N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-2-(4-nitrophenyl)acetamide is CCN1C(=O)c2ccccc2Sc2cc(NC(=O)Cc3ccc([N+](=O)[O-])cc3)ccc21.
What is the InChIKey of N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-2-(4-nitrophenyl)acetamide?
The InChIKey is XNSISGBUKLRJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-2-25-19-12-9-16(14-21(19)31-20-6-4-3-5-18(20)23(25)28)24-22(27)13-15-7-10-17(11-8-15)26(29)30/h3-12,14H,2,13H2,1H3,(H,24,27).
What are the key properties of N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-2-(4-nitrophenyl)acetamide?
N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-2-(4-nitrophenyl)acetamide has a molecular weight of 433.49 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 53095073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).