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

C23H25N3O2S — CID 54583853

IUPAC(8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1ccccc1/C=C1\CN(C)CC2=C1NC(=S)NC2c1ccccc1OC
InChIInChI=1S/C23H25N3O2S/c1-26-13-16(12-15-8-4-6-10-19(15)27-2)21-18(14-26)22(25-23(29)24-21)17-9-5-7-11-20(17)28-3/h4-12,22H,13-14H2,1-3H3,(H2,24,25,29)/b16-12+
InChIKeyNWYVDFCNYHNVGQ-FOWTUZBSSA-N
MW407.54 g/mol
LogP3.51
Rot. Bonds4

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

(8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione (PubChem CID 54583853) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is (8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name(8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
PubChem CID54583853
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name(8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1ccccc1/C=C1\CN(C)CC2=C1NC(=S)NC2c1ccccc1OC
InChIInChI=1S/C23H25N3O2S/c1-26-13-16(12-15-8-4-6-10-19(15)27-2)21-18(14-26)22(25-23(29)24-21)17-9-5-7-11-20(17)28-3/h4-12,22H,13-14H2,1-3H3,(H2,24,25,29)/b16-12+
InChIKeyNWYVDFCNYHNVGQ-FOWTUZBSSA-N
XLogP3.51
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.51
H-Bond Donors ≤ 52
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]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of (8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione (CID 54583853) is (8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for (8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for (8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione is COc1ccccc1/C=C1\CN(C)CC2=C1NC(=S)NC2c1ccccc1OC.
What is the InChIKey of (8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is NWYVDFCNYHNVGQ-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-26-13-16(12-15-8-4-6-10-19(15)27-2)21-18(14-26)22(25-23(29)24-21)17-9-5-7-11-20(17)28-3/h4-12,22H,13-14H2,1-3H3,(H2,24,25,29)/b16-12+.
What are the key properties of (8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
(8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 407.54 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 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]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 54583853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).