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

C33H37N3O6S — CID 54581932

IUPAC(8E)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1cc(/C=C2\CN(Cc3ccccc3)CC3=C2NC(=S)NC3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C33H37N3O6S/c1-37-25-13-21(14-26(38-2)31(25)41-5)12-23-18-36(17-20-10-8-7-9-11-20)19-24-29(34-33(43)35-30(23)24)22-15-27(39-3)32(42-6)28(16-22)40-4/h7-16,29H,17-19H2,1-6H3,(H2,34,35,43)/b23-12+
InChIKeyJJZIVINBRAZEBB-FSJBWODESA-N
MW603.74 g/mol
LogP5.11
Rot. Bonds10

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

(8E)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione (PubChem CID 54581932) has the molecular formula C33H37N3O6S and a molecular weight of 603.74 g/mol. Its IUPAC name is (8E)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name(8E)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
PubChem CID54581932
Molecular FormulaC33H37N3O6S
Molecular Weight603.74 g/mol
Exact Mass603.24
IUPAC Name(8E)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1cc(/C=C2\CN(Cc3ccccc3)CC3=C2NC(=S)NC3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C33H37N3O6S/c1-37-25-13-21(14-26(38-2)31(25)41-5)12-23-18-36(17-20-10-8-7-9-11-20)19-24-29(34-33(43)35-30(23)24)22-15-27(39-3)32(42-6)28(16-22)40-4/h7-16,29H,17-19H2,1-6H3,(H2,34,35,43)/b23-12+
InChIKeyJJZIVINBRAZEBB-FSJBWODESA-N
XLogP5.11
TPSA82.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (8E)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of (8E)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione (CID 54581932) is (8E)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for (8E)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for (8E)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione is COc1cc(/C=C2\CN(Cc3ccccc3)CC3=C2NC(=S)NC3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of (8E)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is JJZIVINBRAZEBB-FSJBWODESA-N. The full InChI is InChI=1S/C33H37N3O6S/c1-37-25-13-21(14-26(38-2)31(25)41-5)12-23-18-36(17-20-10-8-7-9-11-20)19-24-29(34-33(43)35-30(23)24)22-15-27(39-3)32(42-6)28(16-22)40-4/h7-16,29H,17-19H2,1-6H3,(H2,34,35,43)/b23-12+.
What are the key properties of (8E)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
(8E)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 603.74 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 54581932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).