4-[4-[(6-ethyl-3-hydroxy-4-sulfanylidene-1H-pyridin-2-yl)methylamino]phenyl]benzamide

C21H21N3O2S — CID 123195799

IUPAC4-[4-[(6-ethyl-3-hydroxy-4-sulfanylidene-1H-pyridin-2-yl)methylamino]phenyl]benzamide
SMILESCCc1cc(=S)c(O)c(CNc2ccc(-c3ccc(C(N)=O)cc3)cc2)[nH]1
InChIInChI=1S/C21H21N3O2S/c1-2-16-11-19(27)20(25)18(24-16)12-23-17-9-7-14(8-10-17)13-3-5-15(6-4-13)21(22)26/h3-11,23,25H,2,12H2,1H3,(H2,22,26)(H,24,27)
InChIKeyZHCNVBLIOXOCEU-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.39
Rot. Bonds6

About 4-[4-[(6-ethyl-3-hydroxy-4-sulfanylidene-1H-pyridin-2-yl)methylamino]phenyl]benzamide

4-[4-[(6-ethyl-3-hydroxy-4-sulfanylidene-1H-pyridin-2-yl)methylamino]phenyl]benzamide (PubChem CID 123195799) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 4-[4-[(6-ethyl-3-hydroxy-4-sulfanylidene-1H-pyridin-2-yl)methylamino]phenyl]benzamide.

Molecular Properties

Compound Name4-[4-[(6-ethyl-3-hydroxy-4-sulfanylidene-1H-pyridin-2-yl)methylamino]phenyl]benzamide
PubChem CID123195799
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name4-[4-[(6-ethyl-3-hydroxy-4-sulfanylidene-1H-pyridin-2-yl)methylamino]phenyl]benzamide
SMILESCCc1cc(=S)c(O)c(CNc2ccc(-c3ccc(C(N)=O)cc3)cc2)[nH]1
InChIInChI=1S/C21H21N3O2S/c1-2-16-11-19(27)20(25)18(24-16)12-23-17-9-7-14(8-10-17)13-3-5-15(6-4-13)21(22)26/h3-11,23,25H,2,12H2,1H3,(H2,22,26)(H,24,27)
InChIKeyZHCNVBLIOXOCEU-UHFFFAOYSA-N
XLogP4.39
TPSA91.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-ethyl-3-hydroxy-4-sulfanylidene-1H-pyridin-2-yl)methylamino]phenyl]benzamide?
The IUPAC name of 4-[4-[(6-ethyl-3-hydroxy-4-sulfanylidene-1H-pyridin-2-yl)methylamino]phenyl]benzamide (CID 123195799) is 4-[4-[(6-ethyl-3-hydroxy-4-sulfanylidene-1H-pyridin-2-yl)methylamino]phenyl]benzamide.
What is the SMILES notation for 4-[4-[(6-ethyl-3-hydroxy-4-sulfanylidene-1H-pyridin-2-yl)methylamino]phenyl]benzamide?
The canonical SMILES for 4-[4-[(6-ethyl-3-hydroxy-4-sulfanylidene-1H-pyridin-2-yl)methylamino]phenyl]benzamide is CCc1cc(=S)c(O)c(CNc2ccc(-c3ccc(C(N)=O)cc3)cc2)[nH]1.
What is the InChIKey of 4-[4-[(6-ethyl-3-hydroxy-4-sulfanylidene-1H-pyridin-2-yl)methylamino]phenyl]benzamide?
The InChIKey is ZHCNVBLIOXOCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-2-16-11-19(27)20(25)18(24-16)12-23-17-9-7-14(8-10-17)13-3-5-15(6-4-13)21(22)26/h3-11,23,25H,2,12H2,1H3,(H2,22,26)(H,24,27).
What are the key properties of 4-[4-[(6-ethyl-3-hydroxy-4-sulfanylidene-1H-pyridin-2-yl)methylamino]phenyl]benzamide?
4-[4-[(6-ethyl-3-hydroxy-4-sulfanylidene-1H-pyridin-2-yl)methylamino]phenyl]benzamide has a molecular weight of 379.49 g/mol, XLogP of 4.39, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-ethyl-3-hydroxy-4-sulfanylidene-1H-pyridin-2-yl)methylamino]phenyl]benzamide is sourced from PubChem (CID 123195799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).