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

C27H34ClN3O6S — CID 5468391

IUPAC(8E)-6-methyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride
SMILESCOc1cc(/C=C2\CN(C)CC3=C2NC(=S)NC3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.Cl
InChIInChI=1S/C27H33N3O6S.ClH/c1-30-13-17(8-15-9-19(31-2)25(35-6)20(10-15)32-3)24-18(14-30)23(28-27(37)29-24)16-11-21(33-4)26(36-7)22(12-16)34-5;/h8-12,23H,13-14H2,1-7H3,(H2,28,29,37);1H/b17-8+;
InChIKeyLFVOLHDOIKTUJG-XIDBHWPPSA-N
MW564.10 g/mol
LogP3.96
Rot. Bonds8

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

(8E)-6-methyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride (PubChem CID 5468391) has the molecular formula C27H34ClN3O6S and a molecular weight of 564.10 g/mol. Its IUPAC name is (8E)-6-methyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride.

Molecular Properties

Compound Name(8E)-6-methyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride
PubChem CID5468391
Molecular FormulaC27H34ClN3O6S
Molecular Weight564.10 g/mol
Exact Mass563.19
IUPAC Name(8E)-6-methyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride
SMILESCOc1cc(/C=C2\CN(C)CC3=C2NC(=S)NC3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.Cl
InChIInChI=1S/C27H33N3O6S.ClH/c1-30-13-17(8-15-9-19(31-2)25(35-6)20(10-15)32-3)24-18(14-30)23(28-27(37)29-24)16-11-21(33-4)26(36-7)22(12-16)34-5;/h8-12,23H,13-14H2,1-7H3,(H2,28,29,37);1H/b17-8+;
InChIKeyLFVOLHDOIKTUJG-XIDBHWPPSA-N
XLogP3.96
TPSA82.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.10
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride?
The IUPAC name of (8E)-6-methyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride (CID 5468391) is (8E)-6-methyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride.
What is the SMILES notation for (8E)-6-methyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride?
The canonical SMILES for (8E)-6-methyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride is COc1cc(/C=C2\CN(C)CC3=C2NC(=S)NC3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.Cl.
What is the InChIKey of (8E)-6-methyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride?
The InChIKey is LFVOLHDOIKTUJG-XIDBHWPPSA-N. The full InChI is InChI=1S/C27H33N3O6S.ClH/c1-30-13-17(8-15-9-19(31-2)25(35-6)20(10-15)32-3)24-18(14-30)23(28-27(37)29-24)16-11-21(33-4)26(36-7)22(12-16)34-5;/h8-12,23H,13-14H2,1-7H3,(H2,28,29,37);1H/b17-8+;.
What are the key properties of (8E)-6-methyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride?
(8E)-6-methyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride has a molecular weight of 564.10 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-6-methyl-4-(3,4,5-trimethoxyphenyl)-8-[(3,4,5-trimethoxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride is sourced from PubChem (CID 5468391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).