[[3-[(E)-[[6-(4-ethoxyphenyl)pyrazine-2-carbonyl]hydrazinylidene]methyl]benzoyl]amino]methanesulfinate

C22H20N5O5S- — CID 174239632

IUPAC[[3-[(E)-[[6-(4-ethoxyphenyl)pyrazine-2-carbonyl]hydrazinylidene]methyl]benzoyl]amino]methanesulfinate
SMILESCCOc1ccc(-c2cncc(C(=O)N/N=C/c3cccc(C(=O)NCS(=O)[O-])c3)n2)cc1
InChIInChI=1S/C22H21N5O5S/c1-2-32-18-8-6-16(7-9-18)19-12-23-13-20(26-19)22(29)27-25-11-15-4-3-5-17(10-15)21(28)24-14-33(30)31/h3-13H,2,14H2,1H3,(H,24,28)(H,27,29)(H,30,31)/p-1/b25-11+
InChIKeyWDJJWGZJAMNKBN-OPEKNORGSA-M
MW466.50 g/mol
LogP1.87
Rot. Bonds9

About [[3-[(E)-[[6-(4-ethoxyphenyl)pyrazine-2-carbonyl]hydrazinylidene]methyl]benzoyl]amino]methanesulfinate

[[3-[(E)-[[6-(4-ethoxyphenyl)pyrazine-2-carbonyl]hydrazinylidene]methyl]benzoyl]amino]methanesulfinate (PubChem CID 174239632) has the molecular formula C22H20N5O5S- and a molecular weight of 466.50 g/mol. Its IUPAC name is [[3-[(E)-[[6-(4-ethoxyphenyl)pyrazine-2-carbonyl]hydrazinylidene]methyl]benzoyl]amino]methanesulfinate.

Molecular Properties

Compound Name[[3-[(E)-[[6-(4-ethoxyphenyl)pyrazine-2-carbonyl]hydrazinylidene]methyl]benzoyl]amino]methanesulfinate
PubChem CID174239632
Molecular FormulaC22H20N5O5S-
Molecular Weight466.50 g/mol
Exact Mass466.12
IUPAC Name[[3-[(E)-[[6-(4-ethoxyphenyl)pyrazine-2-carbonyl]hydrazinylidene]methyl]benzoyl]amino]methanesulfinate
SMILESCCOc1ccc(-c2cncc(C(=O)N/N=C/c3cccc(C(=O)NCS(=O)[O-])c3)n2)cc1
InChIInChI=1S/C22H21N5O5S/c1-2-32-18-8-6-16(7-9-18)19-12-23-13-20(26-19)22(29)27-25-11-15-4-3-5-17(10-15)21(28)24-14-33(30)31/h3-13H,2,14H2,1H3,(H,24,28)(H,27,29)(H,30,31)/p-1/b25-11+
InChIKeyWDJJWGZJAMNKBN-OPEKNORGSA-M
XLogP1.87
TPSA145.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-6-(4-ethoxyphenyl)pyrazine-2-carboxamide
CID 171771767
6-(4-ethoxyphenyl)-N-[(2-methoxy-4-pyridinyl)methylideneamino]pyrazine-2-carboxamide
CID 175559978
6-(4-ethoxyphenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 171771765
6-(4-ethoxyphenyl)-N-[(4-fluoro-3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 175559902
N-[(2,5-dimethoxyphenyl)methylideneamino]-6-(4-ethoxyphenyl)pyrazine-2-carboxamide
CID 175559864
N-[(3-bromophenyl)methylideneamino]-6-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 175559898
N-[(E)-[3-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]methylideneamino]-6-(4-ethoxyphenyl)pyrazine-2-carboxamide
CID 167450813
6-(4-butoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 175559912
N-[(E)-(3-ethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 44613929
6-(4-ethoxy-2-propan-2-yloxyphenyl)-N-[(E)-(3-methoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 167450587
6-(4-ethoxyphenyl)-N-[(E)-(5-methoxy-1,3-benzoxazol-7-yl)methylideneamino]pyrazine-2-carboxamide
CID 167450671
N-[(3,5-dimethoxyphenyl)methylideneamino]-6-(4-propylphenyl)pyrazine-2-carboxamide
CID 175559707

Frequently Asked Questions

What is the IUPAC name of [[3-[(E)-[[6-(4-ethoxyphenyl)pyrazine-2-carbonyl]hydrazinylidene]methyl]benzoyl]amino]methanesulfinate?
The IUPAC name of [[3-[(E)-[[6-(4-ethoxyphenyl)pyrazine-2-carbonyl]hydrazinylidene]methyl]benzoyl]amino]methanesulfinate (CID 174239632) is [[3-[(E)-[[6-(4-ethoxyphenyl)pyrazine-2-carbonyl]hydrazinylidene]methyl]benzoyl]amino]methanesulfinate.
What is the SMILES notation for [[3-[(E)-[[6-(4-ethoxyphenyl)pyrazine-2-carbonyl]hydrazinylidene]methyl]benzoyl]amino]methanesulfinate?
The canonical SMILES for [[3-[(E)-[[6-(4-ethoxyphenyl)pyrazine-2-carbonyl]hydrazinylidene]methyl]benzoyl]amino]methanesulfinate is CCOc1ccc(-c2cncc(C(=O)N/N=C/c3cccc(C(=O)NCS(=O)[O-])c3)n2)cc1.
What is the InChIKey of [[3-[(E)-[[6-(4-ethoxyphenyl)pyrazine-2-carbonyl]hydrazinylidene]methyl]benzoyl]amino]methanesulfinate?
The InChIKey is WDJJWGZJAMNKBN-OPEKNORGSA-M. The full InChI is InChI=1S/C22H21N5O5S/c1-2-32-18-8-6-16(7-9-18)19-12-23-13-20(26-19)22(29)27-25-11-15-4-3-5-17(10-15)21(28)24-14-33(30)31/h3-13H,2,14H2,1H3,(H,24,28)(H,27,29)(H,30,31)/p-1/b25-11+.
What are the key properties of [[3-[(E)-[[6-(4-ethoxyphenyl)pyrazine-2-carbonyl]hydrazinylidene]methyl]benzoyl]amino]methanesulfinate?
[[3-[(E)-[[6-(4-ethoxyphenyl)pyrazine-2-carbonyl]hydrazinylidene]methyl]benzoyl]amino]methanesulfinate has a molecular weight of 466.50 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[(E)-[[6-(4-ethoxyphenyl)pyrazine-2-carbonyl]hydrazinylidene]methyl]benzoyl]amino]methanesulfinate is sourced from PubChem (CID 174239632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).