5-chloro-N-[4-[(Z)-C-methyl-N-[[2-(4-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]thiophene-2-carboxamide

C21H17ClN4O5S — CID 6028075

IUPAC5-chloro-N-[4-[(Z)-C-methyl-N-[[2-(4-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]thiophene-2-carboxamide
SMILESC/C(=N/NC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C21H17ClN4O5S/c1-13(24-25-20(27)12-31-17-8-6-16(7-9-17)26(29)30)14-2-4-15(5-3-14)23-21(28)18-10-11-19(22)32-18/h2-11H,12H2,1H3,(H,23,28)(H,25,27)/b24-13-
InChIKeyWUBNARRNGPTPLM-CFRMEGHHSA-N
MW472.91 g/mol
LogP4.48
Rot. Bonds8

About 5-chloro-N-[4-[(Z)-C-methyl-N-[[2-(4-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]thiophene-2-carboxamide

5-chloro-N-[4-[(Z)-C-methyl-N-[[2-(4-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]thiophene-2-carboxamide (PubChem CID 6028075) has the molecular formula C21H17ClN4O5S and a molecular weight of 472.91 g/mol. Its IUPAC name is 5-chloro-N-[4-[(Z)-C-methyl-N-[[2-(4-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[(Z)-C-methyl-N-[[2-(4-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]thiophene-2-carboxamide
PubChem CID6028075
Molecular FormulaC21H17ClN4O5S
Molecular Weight472.91 g/mol
Exact Mass472.06
IUPAC Name5-chloro-N-[4-[(Z)-C-methyl-N-[[2-(4-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]thiophene-2-carboxamide
SMILESC/C(=N/NC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C21H17ClN4O5S/c1-13(24-25-20(27)12-31-17-8-6-16(7-9-17)26(29)30)14-2-4-15(5-3-14)23-21(28)18-10-11-19(22)32-18/h2-11H,12H2,1H3,(H,23,28)(H,25,27)/b24-13-
InChIKeyWUBNARRNGPTPLM-CFRMEGHHSA-N
XLogP4.48
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.91
LogP ≤ 54.48
H-Bond Donors ≤ 52
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

2-(4-nitrophenoxy)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
CID 3480695
N-[1-(4-aminophenyl)ethylideneamino]-2-(4-nitrophenoxy)acetamide
CID 909337
2-(4-tert-butylphenoxy)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
CID 6368206
N-(4-ethoxyphenyl)-N'-[(Z)-1-(4-nitrophenyl)ethylideneamino]butanediamide
CID 6067598
4-[2-(4-nitroanilino)-2-oxoethoxy]-N-(4-nitrophenyl)benzamide
CID 10646566
N-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-2-phenoxyacetamide
CID 6176137
2-chloro-N-[4-[(E)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 23094897
N-[4-[(Z)-N-[[2-(4-chlorophenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenyl]-2,2,2-trifluoroacetamide
CID 6271601
4-ethoxy-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 3516509
N-(4-nitrophenyl)-2-(4-propanoylphenoxy)acetamide
CID 9395370
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204846

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[(Z)-C-methyl-N-[[2-(4-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[4-[(Z)-C-methyl-N-[[2-(4-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]thiophene-2-carboxamide (CID 6028075) is 5-chloro-N-[4-[(Z)-C-methyl-N-[[2-(4-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[(Z)-C-methyl-N-[[2-(4-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[(Z)-C-methyl-N-[[2-(4-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]thiophene-2-carboxamide is C/C(=N/NC(=O)COc1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of 5-chloro-N-[4-[(Z)-C-methyl-N-[[2-(4-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is WUBNARRNGPTPLM-CFRMEGHHSA-N. The full InChI is InChI=1S/C21H17ClN4O5S/c1-13(24-25-20(27)12-31-17-8-6-16(7-9-17)26(29)30)14-2-4-15(5-3-14)23-21(28)18-10-11-19(22)32-18/h2-11H,12H2,1H3,(H,23,28)(H,25,27)/b24-13-.
What are the key properties of 5-chloro-N-[4-[(Z)-C-methyl-N-[[2-(4-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]thiophene-2-carboxamide?
5-chloro-N-[4-[(Z)-C-methyl-N-[[2-(4-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 472.91 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[(Z)-C-methyl-N-[[2-(4-nitrophenoxy)acetyl]amino]carbonimidoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 6028075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).