N'-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide

C23H24N4O5S — CID 55616765

IUPACN'-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
SMILESCOc1ccc(CSCC(=O)NNC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H24N4O5S/c1-15-11-19(16(2)26(15)18-7-5-4-6-8-18)23(29)25-24-22(28)14-33-13-17-9-10-21(32-3)20(12-17)27(30)31/h4-12H,13-14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyCAAPQZCJZBOMAY-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.71
Rot. Bonds8

About N'-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide

N'-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide (PubChem CID 55616765) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is N'-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
PubChem CID55616765
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC NameN'-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
SMILESCOc1ccc(CSCC(=O)NNC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H24N4O5S/c1-15-11-19(16(2)26(15)18-7-5-4-6-8-18)23(29)25-24-22(28)14-33-13-17-9-10-21(32-3)20(12-17)27(30)31/h4-12H,13-14H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyCAAPQZCJZBOMAY-UHFFFAOYSA-N
XLogP3.71
TPSA115.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide
CID 46546116
N-(3-amino-3-oxopropyl)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]benzamide
CID 56573342
N'-(3,5-dimethoxy-4-methylbenzoyl)-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide
CID 30475355
(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 119193744
N'-(2-benzylsulfanylacetyl)-5-chloro-2-methoxybenzohydrazide
CID 7784836
2,5-dimethyl-1-phenyl-N'-(3-phenylpropanoyl)pyrrole-3-carbohydrazide
CID 40714000
2-cyclopropyl-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119213141
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 46686164
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46422627
N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide
CID 55605979
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-methylpiperidin-3-yl)acetamide
CID 120577158

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
The IUPAC name of N'-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide (CID 55616765) is N'-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide.
What is the SMILES notation for N'-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
The canonical SMILES for N'-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide is COc1ccc(CSCC(=O)NNC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1[N+](=O)[O-].
What is the InChIKey of N'-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
The InChIKey is CAAPQZCJZBOMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-15-11-19(16(2)26(15)18-7-5-4-6-8-18)23(29)25-24-22(28)14-33-13-17-9-10-21(32-3)20(12-17)27(30)31/h4-12H,13-14H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of N'-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide?
N'-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide has a molecular weight of 468.54 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-2,5-dimethyl-1-phenylpyrrole-3-carbohydrazide is sourced from PubChem (CID 55616765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).