N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C20H17N5O6S — CID 124551746

IUPACN-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C20H17N5O6S/c26-20(19-11-13-9-16(25(29)30)2-4-18(13)32-19)22-21-12-14-10-15(24(27)28)1-3-17(14)23-5-7-31-8-6-23/h1-4,9-12H,5-8H2,(H,22,26)/b21-12+
InChIKeyDWNSIJUIPMFCAM-CIAFOILYSA-N
MW455.45 g/mol
LogP3.32
Rot. Bonds6

About N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 124551746) has the molecular formula C20H17N5O6S and a molecular weight of 455.45 g/mol. Its IUPAC name is N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID124551746
Molecular FormulaC20H17N5O6S
Molecular Weight455.45 g/mol
Exact Mass455.09
IUPAC NameN-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C20H17N5O6S/c26-20(19-11-13-9-16(25(29)30)2-4-18(13)32-19)22-21-12-14-10-15(24(27)28)1-3-17(14)23-5-7-31-8-6-23/h1-4,9-12H,5-8H2,(H,22,26)/b21-12+
InChIKeyDWNSIJUIPMFCAM-CIAFOILYSA-N
XLogP3.32
TPSA140.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6143229
5-nitro-N-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4043106
N-[(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 3939730
5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126022068
N-[(Z)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 137155911
N-[(Z)-(2-fluorophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6279718
N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6068355
N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 6034976
1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea
CID 126377027
N-[(2-hydroxy-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4310910
N-(6-morpholin-4-yl-3-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 30771170
N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657722

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 124551746) is N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is O=C(N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is DWNSIJUIPMFCAM-CIAFOILYSA-N. The full InChI is InChI=1S/C20H17N5O6S/c26-20(19-11-13-9-16(25(29)30)2-4-18(13)32-19)22-21-12-14-10-15(24(27)28)1-3-17(14)23-5-7-31-8-6-23/h1-4,9-12H,5-8H2,(H,22,26)/b21-12+.
What are the key properties of N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 455.45 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 124551746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).