(8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione

C22H23N3O2S — CID 71658753

IUPAC(8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1ccccc1/C=C1\CNCC2=C1NC(=S)NC2c1ccccc1OC
InChIInChI=1S/C22H23N3O2S/c1-26-18-9-5-3-7-14(18)11-15-12-23-13-17-20(15)24-22(28)25-21(17)16-8-4-6-10-19(16)27-2/h3-11,21,23H,12-13H2,1-2H3,(H2,24,25,28)/b15-11+
InChIKeyNUTLVBUFAKSDNT-RVDMUPIBSA-N
MW393.51 g/mol
LogP3.16
Rot. Bonds4

About (8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione

(8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 71658753) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is (8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name(8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID71658753
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name(8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1ccccc1/C=C1\CNCC2=C1NC(=S)NC2c1ccccc1OC
InChIInChI=1S/C22H23N3O2S/c1-26-18-9-5-3-7-14(18)11-15-12-23-13-17-20(15)24-22(28)25-21(17)16-8-4-6-10-19(16)27-2/h3-11,21,23H,12-13H2,1-2H3,(H2,24,25,28)/b15-11+
InChIKeyNUTLVBUFAKSDNT-RVDMUPIBSA-N
XLogP3.16
TPSA54.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.16
H-Bond Donors ≤ 53
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)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of (8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione (CID 71658753) is (8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for (8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for (8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione is COc1ccccc1/C=C1\CNCC2=C1NC(=S)NC2c1ccccc1OC.
What is the InChIKey of (8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is NUTLVBUFAKSDNT-RVDMUPIBSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-26-18-9-5-3-7-14(18)11-15-12-23-13-17-20(15)24-22(28)25-21(17)16-8-4-6-10-19(16)27-2/h3-11,21,23H,12-13H2,1-2H3,(H2,24,25,28)/b15-11+.
What are the key properties of (8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione?
(8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 393.51 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 71658753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).