1-[(4-chlorophenyl)methyl]-N'-(2-methylsulfanylbenzoyl)-6-oxopyridine-3-carbohydrazide

C21H18ClN3O3S — CID 27370758

IUPAC1-[(4-chlorophenyl)methyl]-N'-(2-methylsulfanylbenzoyl)-6-oxopyridine-3-carbohydrazide
SMILESCSc1ccccc1C(=O)NNC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H18ClN3O3S/c1-29-18-5-3-2-4-17(18)21(28)24-23-20(27)15-8-11-19(26)25(13-15)12-14-6-9-16(22)10-7-14/h2-11,13H,12H2,1H3,(H,23,27)(H,24,28)
InChIKeyDTYVTUWDLWALJV-UHFFFAOYSA-N
MW427.91 g/mol
LogP3.35
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-N'-(2-methylsulfanylbenzoyl)-6-oxopyridine-3-carbohydrazide

1-[(4-chlorophenyl)methyl]-N'-(2-methylsulfanylbenzoyl)-6-oxopyridine-3-carbohydrazide (PubChem CID 27370758) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N'-(2-methylsulfanylbenzoyl)-6-oxopyridine-3-carbohydrazide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N'-(2-methylsulfanylbenzoyl)-6-oxopyridine-3-carbohydrazide
PubChem CID27370758
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC Name1-[(4-chlorophenyl)methyl]-N'-(2-methylsulfanylbenzoyl)-6-oxopyridine-3-carbohydrazide
SMILESCSc1ccccc1C(=O)NNC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H18ClN3O3S/c1-29-18-5-3-2-4-17(18)21(28)24-23-20(27)15-8-11-19(26)25(13-15)12-14-6-9-16(22)10-7-14/h2-11,13H,12H2,1H3,(H,23,27)(H,24,28)
InChIKeyDTYVTUWDLWALJV-UHFFFAOYSA-N
XLogP3.35
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N'-(4-chlorobenzoyl)-6-oxopyridine-3-carbohydrazide
CID 27370713
1-[(4-chlorophenyl)methyl]-N'-[2-(2-fluorophenoxy)acetyl]-6-oxopyridine-3-carbohydrazide
CID 30837166
1-benzyl-N'-(4-fluorobenzoyl)-6-oxopyridine-3-carbohydrazide
CID 27370694
1-benzyl-N'-[2-(4-chlorophenoxy)acetyl]-6-oxopyridine-3-carbohydrazide
CID 27370696
N-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6-oxopyridine-3-carboxamide
CID 3731074
1-[(1-benzyl-6-oxopyridine-3-carbonyl)amino]-3-methylthiourea
CID 2764907
1-[[1-[(4-methylphenyl)methyl]-6-oxopyridine-3-carbonyl]amino]-3-phenylurea
CID 30859594
1-[(4-chlorophenyl)methyl]-N-(2-methylsulfanylphenyl)-2-oxopyridine-3-carboxamide
CID 7598033
1-benzyl-N-(2-fluorophenyl)-6-oxopyridine-3-carboxamide
CID 8670963
N'-benzoyl-1-[(2-chlorophenyl)methyl]-6-oxopyridine-3-carbohydrazide
CID 24546266
1-benzyl-N'-[2-(4-ethoxyphenoxy)acetyl]-6-oxopyridine-3-carbohydrazide
CID 27370719
1-[(2-chlorophenyl)methyl]-N-[1-(4-chlorophenyl)propyl]-6-oxopyridine-3-carboxamide
CID 16602961

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N'-(2-methylsulfanylbenzoyl)-6-oxopyridine-3-carbohydrazide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N'-(2-methylsulfanylbenzoyl)-6-oxopyridine-3-carbohydrazide (CID 27370758) is 1-[(4-chlorophenyl)methyl]-N'-(2-methylsulfanylbenzoyl)-6-oxopyridine-3-carbohydrazide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N'-(2-methylsulfanylbenzoyl)-6-oxopyridine-3-carbohydrazide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N'-(2-methylsulfanylbenzoyl)-6-oxopyridine-3-carbohydrazide is CSc1ccccc1C(=O)NNC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N'-(2-methylsulfanylbenzoyl)-6-oxopyridine-3-carbohydrazide?
The InChIKey is DTYVTUWDLWALJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c1-29-18-5-3-2-4-17(18)21(28)24-23-20(27)15-8-11-19(26)25(13-15)12-14-6-9-16(22)10-7-14/h2-11,13H,12H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 1-[(4-chlorophenyl)methyl]-N'-(2-methylsulfanylbenzoyl)-6-oxopyridine-3-carbohydrazide?
1-[(4-chlorophenyl)methyl]-N'-(2-methylsulfanylbenzoyl)-6-oxopyridine-3-carbohydrazide has a molecular weight of 427.91 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N'-(2-methylsulfanylbenzoyl)-6-oxopyridine-3-carbohydrazide is sourced from PubChem (CID 27370758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).