3-chloro-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide

C21H20ClN3O2S — CID 19715642

IUPAC3-chloro-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
SMILESC/C(=N\NC(=O)c1sc2ccccc2c1Cl)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H20ClN3O2S/c1-14(15-6-8-16(9-7-15)25-10-12-27-13-11-25)23-24-21(26)20-19(22)17-4-2-3-5-18(17)28-20/h2-9H,10-13H2,1H3,(H,24,26)/b23-14+
InChIKeyXFIODJKWWAQZKB-OEAKJJBVSA-N
MW413.93 g/mol
LogP4.55
Rot. Bonds4

About 3-chloro-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 19715642) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 3-chloro-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID19715642
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name3-chloro-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
SMILESC/C(=N\NC(=O)c1sc2ccccc2c1Cl)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H20ClN3O2S/c1-14(15-6-8-16(9-7-15)25-10-12-27-13-11-25)23-24-21(26)20-19(22)17-4-2-3-5-18(17)28-20/h2-9H,10-13H2,1H3,(H,24,26)/b23-14+
InChIKeyXFIODJKWWAQZKB-OEAKJJBVSA-N
XLogP4.55
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 3105250
N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 40604717
3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 4075571
N-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]pyridine-2-carboxamide
CID 7937167
3-chloro-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
CID 136774411
3-chloro-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
CID 135588909
4-amino-N-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]benzamide
CID 6244951
2,5-dichloro-N-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]benzamide
CID 6249278
1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 1245042
3-chloro-N-[(Z)-1-[3-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 6032132
2-methyl-N-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]quinoline-4-carboxamide
CID 6241165
3-chloro-N-[(Z)-1-pyridin-2-ylethylideneamino]-1-benzothiophene-2-carboxamide
CID 6032250

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide (CID 19715642) is 3-chloro-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide is C/C(=N\NC(=O)c1sc2ccccc2c1Cl)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 3-chloro-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is XFIODJKWWAQZKB-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-14(15-6-8-16(9-7-15)25-10-12-27-13-11-25)23-24-21(26)20-19(22)17-4-2-3-5-18(17)28-20/h2-9H,10-13H2,1H3,(H,24,26)/b23-14+.
What are the key properties of 3-chloro-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 413.93 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-1-(4-morpholin-4-ylphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19715642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).