acetic acid;5-cyano-2,4-dimethyl-N-phenyl-6-sulfanylidene-1H-pyridine-3-carboxamide

C17H17N3O3S — CID 44656049

IUPACacetic acid;5-cyano-2,4-dimethyl-N-phenyl-6-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC(=O)O.Cc1[nH]c(=S)c(C#N)c(C)c1C(=O)Nc1ccccc1
InChIInChI=1S/C15H13N3OS.C2H4O2/c1-9-12(8-16)15(20)17-10(2)13(9)14(19)18-11-6-4-3-5-7-11;1-2(3)4/h3-7H,1-2H3,(H,17,20)(H,18,19);1H3,(H,3,4)
InChIKeyPEVOCXIOWUZGCE-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.58
Rot. Bonds2

About acetic acid;5-cyano-2,4-dimethyl-N-phenyl-6-sulfanylidene-1H-pyridine-3-carboxamide

acetic acid;5-cyano-2,4-dimethyl-N-phenyl-6-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 44656049) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is acetic acid;5-cyano-2,4-dimethyl-N-phenyl-6-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Nameacetic acid;5-cyano-2,4-dimethyl-N-phenyl-6-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID44656049
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Nameacetic acid;5-cyano-2,4-dimethyl-N-phenyl-6-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC(=O)O.Cc1[nH]c(=S)c(C#N)c(C)c1C(=O)Nc1ccccc1
InChIInChI=1S/C15H13N3OS.C2H4O2/c1-9-12(8-16)15(20)17-10(2)13(9)14(19)18-11-6-4-3-5-7-11;1-2(3)4/h3-7H,1-2H3,(H,17,20)(H,18,19);1H3,(H,3,4)
InChIKeyPEVOCXIOWUZGCE-UHFFFAOYSA-N
XLogP3.58
TPSA105.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;5-cyano-2,4-dimethyl-N-phenyl-6-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of acetic acid;5-cyano-2,4-dimethyl-N-phenyl-6-sulfanylidene-1H-pyridine-3-carboxamide (CID 44656049) is acetic acid;5-cyano-2,4-dimethyl-N-phenyl-6-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for acetic acid;5-cyano-2,4-dimethyl-N-phenyl-6-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for acetic acid;5-cyano-2,4-dimethyl-N-phenyl-6-sulfanylidene-1H-pyridine-3-carboxamide is CC(=O)O.Cc1[nH]c(=S)c(C#N)c(C)c1C(=O)Nc1ccccc1.
What is the InChIKey of acetic acid;5-cyano-2,4-dimethyl-N-phenyl-6-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is PEVOCXIOWUZGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS.C2H4O2/c1-9-12(8-16)15(20)17-10(2)13(9)14(19)18-11-6-4-3-5-7-11;1-2(3)4/h3-7H,1-2H3,(H,17,20)(H,18,19);1H3,(H,3,4).
What are the key properties of acetic acid;5-cyano-2,4-dimethyl-N-phenyl-6-sulfanylidene-1H-pyridine-3-carboxamide?
acetic acid;5-cyano-2,4-dimethyl-N-phenyl-6-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 3.58, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-cyano-2,4-dimethyl-N-phenyl-6-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 44656049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).