N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

C20H18N4O4S — CID 6143229

IUPACN-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C\c1ccc(N2CCOCC2)cc1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C20H18N4O4S/c25-20(19-12-15-11-17(24(26)27)5-6-18(15)29-19)22-21-13-14-1-3-16(4-2-14)23-7-9-28-10-8-23/h1-6,11-13H,7-10H2,(H,22,25)/b21-13-
InChIKeyUICZTQZQDAHVHH-BKUYFWCQSA-N
MW410.46 g/mol
LogP3.41
Rot. Bonds5

About N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide

N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 6143229) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID6143229
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC NameN-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C\c1ccc(N2CCOCC2)cc1)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C20H18N4O4S/c25-20(19-12-15-11-17(24(26)27)5-6-18(15)29-19)22-21-13-14-1-3-16(4-2-14)23-7-9-28-10-8-23/h1-6,11-13H,7-10H2,(H,22,25)/b21-13-
InChIKeyUICZTQZQDAHVHH-BKUYFWCQSA-N
XLogP3.41
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 124551746
N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 6155446
N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzamide
CID 6073510
N-[(4-ethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 5031002
N-[(4-methyl-3-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3428402
N-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4587824
N-(6-morpholin-4-yl-3-pyridinyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 30771170
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4002276
5-nitro-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6301152
5-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 6272850
N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3989885
5-nitro-N-[(4-pyrrolidin-1-ylnaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4043106

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide (CID 6143229) is N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is O=C(N/N=C\c1ccc(N2CCOCC2)cc1)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is UICZTQZQDAHVHH-BKUYFWCQSA-N. The full InChI is InChI=1S/C20H18N4O4S/c25-20(19-12-15-11-17(24(26)27)5-6-18(15)29-19)22-21-13-14-1-3-16(4-2-14)23-7-9-28-10-8-23/h1-6,11-13H,7-10H2,(H,22,25)/b21-13-.
What are the key properties of N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide?
N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 410.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 6143229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).