(8E)-6-ethyl-4-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione

C22H23N3O2S — CID 11338377

IUPAC(8E)-6-ethyl-4-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
SMILESCCN1CC2=C(NC(=S)NC2c2ccc(O)cc2)/C(=C/c2ccc(O)cc2)C1
InChIInChI=1S/C22H23N3O2S/c1-2-25-12-16(11-14-3-7-17(26)8-4-14)21-19(13-25)20(23-22(28)24-21)15-5-9-18(27)10-6-15/h3-11,20,26-27H,2,12-13H2,1H3,(H2,23,24,28)/b16-11+
InChIKeyZXSUQCRKSGVACA-LFIBNONCSA-N
MW393.51 g/mol
LogP3.29
Rot. Bonds3

About (8E)-6-ethyl-4-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione

(8E)-6-ethyl-4-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione (PubChem CID 11338377) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is (8E)-6-ethyl-4-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name(8E)-6-ethyl-4-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
PubChem CID11338377
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name(8E)-6-ethyl-4-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
SMILESCCN1CC2=C(NC(=S)NC2c2ccc(O)cc2)/C(=C/c2ccc(O)cc2)C1
InChIInChI=1S/C22H23N3O2S/c1-2-25-12-16(11-14-3-7-17(26)8-4-14)21-19(13-25)20(23-22(28)24-21)15-5-9-18(27)10-6-15/h3-11,20,26-27H,2,12-13H2,1H3,(H2,23,24,28)/b16-11+
InChIKeyZXSUQCRKSGVACA-LFIBNONCSA-N
XLogP3.29
TPSA67.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.29
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 (8E)-6-ethyl-4-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of (8E)-6-ethyl-4-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione (CID 11338377) is (8E)-6-ethyl-4-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for (8E)-6-ethyl-4-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for (8E)-6-ethyl-4-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione is CCN1CC2=C(NC(=S)NC2c2ccc(O)cc2)/C(=C/c2ccc(O)cc2)C1.
What is the InChIKey of (8E)-6-ethyl-4-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is ZXSUQCRKSGVACA-LFIBNONCSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-2-25-12-16(11-14-3-7-17(26)8-4-14)21-19(13-25)20(23-22(28)24-21)15-5-9-18(27)10-6-15/h3-11,20,26-27H,2,12-13H2,1H3,(H2,23,24,28)/b16-11+.
What are the key properties of (8E)-6-ethyl-4-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
(8E)-6-ethyl-4-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 393.51 g/mol, XLogP of 3.29, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-6-ethyl-4-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 11338377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).