1-ethyl-4-hydroxy-3-(3-nitro-1,5-benzothiazepin-4-yl)quinolin-2-one

C20H15N3O4S — CID 136754413

IUPAC1-ethyl-4-hydroxy-3-(3-nitro-1,5-benzothiazepin-4-yl)quinolin-2-one
SMILESCCn1c(=O)c(C2=Nc3ccccc3SC=C2[N+](=O)[O-])c(O)c2ccccc21
InChIInChI=1S/C20H15N3O4S/c1-2-22-14-9-5-3-7-12(14)19(24)17(20(22)25)18-15(23(26)27)11-28-16-10-6-4-8-13(16)21-18/h3-11,24H,2H2,1H3
InChIKeyZTLMXPMYWQSJEH-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.07
Rot. Bonds3

About 1-ethyl-4-hydroxy-3-(3-nitro-1,5-benzothiazepin-4-yl)quinolin-2-one

1-ethyl-4-hydroxy-3-(3-nitro-1,5-benzothiazepin-4-yl)quinolin-2-one (PubChem CID 136754413) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is 1-ethyl-4-hydroxy-3-(3-nitro-1,5-benzothiazepin-4-yl)quinolin-2-one.

Molecular Properties

Compound Name1-ethyl-4-hydroxy-3-(3-nitro-1,5-benzothiazepin-4-yl)quinolin-2-one
PubChem CID136754413
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Name1-ethyl-4-hydroxy-3-(3-nitro-1,5-benzothiazepin-4-yl)quinolin-2-one
SMILESCCn1c(=O)c(C2=Nc3ccccc3SC=C2[N+](=O)[O-])c(O)c2ccccc21
InChIInChI=1S/C20H15N3O4S/c1-2-22-14-9-5-3-7-12(14)19(24)17(20(22)25)18-15(23(26)27)11-28-16-10-6-4-8-13(16)21-18/h3-11,24H,2H2,1H3
InChIKeyZTLMXPMYWQSJEH-UHFFFAOYSA-N
XLogP4.07
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
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 1-ethyl-4-hydroxy-3-(3-nitro-1,5-benzothiazepin-4-yl)quinolin-2-one?
The IUPAC name of 1-ethyl-4-hydroxy-3-(3-nitro-1,5-benzothiazepin-4-yl)quinolin-2-one (CID 136754413) is 1-ethyl-4-hydroxy-3-(3-nitro-1,5-benzothiazepin-4-yl)quinolin-2-one.
What is the SMILES notation for 1-ethyl-4-hydroxy-3-(3-nitro-1,5-benzothiazepin-4-yl)quinolin-2-one?
The canonical SMILES for 1-ethyl-4-hydroxy-3-(3-nitro-1,5-benzothiazepin-4-yl)quinolin-2-one is CCn1c(=O)c(C2=Nc3ccccc3SC=C2[N+](=O)[O-])c(O)c2ccccc21.
What is the InChIKey of 1-ethyl-4-hydroxy-3-(3-nitro-1,5-benzothiazepin-4-yl)quinolin-2-one?
The InChIKey is ZTLMXPMYWQSJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-2-22-14-9-5-3-7-12(14)19(24)17(20(22)25)18-15(23(26)27)11-28-16-10-6-4-8-13(16)21-18/h3-11,24H,2H2,1H3.
What are the key properties of 1-ethyl-4-hydroxy-3-(3-nitro-1,5-benzothiazepin-4-yl)quinolin-2-one?
1-ethyl-4-hydroxy-3-(3-nitro-1,5-benzothiazepin-4-yl)quinolin-2-one has a molecular weight of 393.42 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-hydroxy-3-(3-nitro-1,5-benzothiazepin-4-yl)quinolin-2-one is sourced from PubChem (CID 136754413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).