N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-prop-1-ynylpyridine-3-carboxamide

C18H17N3O3S — CID 87248743

IUPACN-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-prop-1-ynylpyridine-3-carboxamide
SMILESCC#Cc1cncc(C(=O)N=S(C)(=O)c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C18H17N3O3S/c1-4-5-14-10-15(12-19-11-14)18(23)21-25(3,24)17-8-6-16(7-9-17)20-13(2)22/h6-12H,1-3H3,(H,20,22)
InChIKeyKDZCUDAJLRBUFO-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.71
Rot. Bonds3

About N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-prop-1-ynylpyridine-3-carboxamide

N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-prop-1-ynylpyridine-3-carboxamide (PubChem CID 87248743) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-prop-1-ynylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-prop-1-ynylpyridine-3-carboxamide
PubChem CID87248743
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-prop-1-ynylpyridine-3-carboxamide
SMILESCC#Cc1cncc(C(=O)N=S(C)(=O)c2ccc(NC(C)=O)cc2)c1
InChIInChI=1S/C18H17N3O3S/c1-4-5-14-10-15(12-19-11-14)18(23)21-25(3,24)17-8-6-16(7-9-17)20-13(2)22/h6-12H,1-3H3,(H,20,22)
InChIKeyKDZCUDAJLRBUFO-UHFFFAOYSA-N
XLogP2.71
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-chlorophenyl)ethynyl]pyridine-3-carboxamide
CID 87165342
N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-fluoro-3-methylphenyl)ethynyl]pyridine-3-carboxamide
CID 87165356
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 24952432
5-[2-[4-[(4-methylbenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
CID 24952784
N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-pyridin-2-ylethynyl)pyridine-3-carboxamide
CID 87164975
N-[(3-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-bromophenyl)ethynyl]pyridine-3-carboxamide
CID 87165395
N-[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(2-phenylethynyl)pyridine-3-carboxamide
CID 87248784
N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
CID 87165146
5-[2-(3,4-dimethoxyphenyl)ethynyl]-N-[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
CID 87165017
5-[2-(4-bromophenyl)ethynyl]-N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
CID 87164831
N-[(3,4-dimethylphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(2-methylphenyl)ethynyl]pyridine-3-carboxamide
CID 87165258
5-[2-(2-methoxyphenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
CID 87165066

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-prop-1-ynylpyridine-3-carboxamide?
The IUPAC name of N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-prop-1-ynylpyridine-3-carboxamide (CID 87248743) is N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-prop-1-ynylpyridine-3-carboxamide.
What is the SMILES notation for N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-prop-1-ynylpyridine-3-carboxamide?
The canonical SMILES for N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-prop-1-ynylpyridine-3-carboxamide is CC#Cc1cncc(C(=O)N=S(C)(=O)c2ccc(NC(C)=O)cc2)c1.
What is the InChIKey of N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-prop-1-ynylpyridine-3-carboxamide?
The InChIKey is KDZCUDAJLRBUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-4-5-14-10-15(12-19-11-14)18(23)21-25(3,24)17-8-6-16(7-9-17)20-13(2)22/h6-12H,1-3H3,(H,20,22).
What are the key properties of N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-prop-1-ynylpyridine-3-carboxamide?
N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-prop-1-ynylpyridine-3-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetamidophenyl)-methyl-oxo-λ6-sulfanylidene]-5-prop-1-ynylpyridine-3-carboxamide is sourced from PubChem (CID 87248743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).