(4R,8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline

C24H26N2O2S — CID 2335456

IUPAC(4R,8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline
SMILESCOc1ccc(/C=C2\CCCC3=C2NC(SC)=N[C@@H]3c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H26N2O2S/c1-27-19-11-7-16(8-12-19)15-18-5-4-6-21-22(25-24(29-3)26-23(18)21)17-9-13-20(28-2)14-10-17/h7-15,22H,4-6H2,1-3H3,(H,25,26)/b18-15+/t22-/m1/s1
InChIKeyNMVYRRAIZSWJQY-WQEMPZKUSA-N
MW406.55 g/mol
LogP5.59
Rot. Bonds4

About (4R,8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline

(4R,8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline (PubChem CID 2335456) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is (4R,8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline.

Molecular Properties

Compound Name(4R,8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline
PubChem CID2335456
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Name(4R,8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline
SMILESCOc1ccc(/C=C2\CCCC3=C2NC(SC)=N[C@@H]3c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H26N2O2S/c1-27-19-11-7-16(8-12-19)15-18-5-4-6-21-22(25-24(29-3)26-23(18)21)17-9-13-20(28-2)14-10-17/h7-15,22H,4-6H2,1-3H3,(H,25,26)/b18-15+/t22-/m1/s1
InChIKeyNMVYRRAIZSWJQY-WQEMPZKUSA-N
XLogP5.59
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 56969696
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CID 73333203
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CID 164627137
CID 164627137
CID 56969246
CID 56969246
CID 56969247
CID 56969247
CID 56969697
CID 56969697
CID 44341232
CID 44341232
CID 73333499
CID 73333499
CID 73333501
CID 73333501
CID 73333593
CID 73333593
CID 162655919
CID 162655919
CID 162656346
CID 162656346

Frequently Asked Questions

What is the IUPAC name of (4R,8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline?
The IUPAC name of (4R,8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline (CID 2335456) is (4R,8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline.
What is the SMILES notation for (4R,8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline?
The canonical SMILES for (4R,8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline is COc1ccc(/C=C2\CCCC3=C2NC(SC)=N[C@@H]3c2ccc(OC)cc2)cc1.
What is the InChIKey of (4R,8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline?
The InChIKey is NMVYRRAIZSWJQY-WQEMPZKUSA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-27-19-11-7-16(8-12-19)15-18-5-4-6-21-22(25-24(29-3)26-23(18)21)17-9-13-20(28-2)14-10-17/h7-15,22H,4-6H2,1-3H3,(H,25,26)/b18-15+/t22-/m1/s1.
What are the key properties of (4R,8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline?
(4R,8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline has a molecular weight of 406.55 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline is sourced from PubChem (CID 2335456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).