7-(aminomethylidene)-6-(4-fluorophenyl)imino-2-(3-methylphenyl)sulfanyl-1,3,4,8-tetrahydroisoquinoline-8a-carbaldehyde

C24H24FN3OS — CID 174034142

IUPAC7-(aminomethylidene)-6-(4-fluorophenyl)imino-2-(3-methylphenyl)sulfanyl-1,3,4,8-tetrahydroisoquinoline-8a-carbaldehyde
SMILESCc1cccc(SN2CCC3=C/C(=N\c4ccc(F)cc4)C(=CN)CC3(C=O)C2)c1
InChIInChI=1S/C24H24FN3OS/c1-17-3-2-4-22(11-17)30-28-10-9-19-12-23(27-21-7-5-20(25)6-8-21)18(14-26)13-24(19,15-28)16-29/h2-8,11-12,14,16H,9-10,13,15,26H2,1H3/b18-14?,27-23+
InChIKeyVUZHVWZYIOJZND-QTQDMJDHSA-N
MW421.54 g/mol
LogP4.98
Rot. Bonds4

About 7-(aminomethylidene)-6-(4-fluorophenyl)imino-2-(3-methylphenyl)sulfanyl-1,3,4,8-tetrahydroisoquinoline-8a-carbaldehyde

7-(aminomethylidene)-6-(4-fluorophenyl)imino-2-(3-methylphenyl)sulfanyl-1,3,4,8-tetrahydroisoquinoline-8a-carbaldehyde (PubChem CID 174034142) has the molecular formula C24H24FN3OS and a molecular weight of 421.54 g/mol. Its IUPAC name is 7-(aminomethylidene)-6-(4-fluorophenyl)imino-2-(3-methylphenyl)sulfanyl-1,3,4,8-tetrahydroisoquinoline-8a-carbaldehyde.

Molecular Properties

Compound Name7-(aminomethylidene)-6-(4-fluorophenyl)imino-2-(3-methylphenyl)sulfanyl-1,3,4,8-tetrahydroisoquinoline-8a-carbaldehyde
PubChem CID174034142
Molecular FormulaC24H24FN3OS
Molecular Weight421.54 g/mol
Exact Mass421.16
IUPAC Name7-(aminomethylidene)-6-(4-fluorophenyl)imino-2-(3-methylphenyl)sulfanyl-1,3,4,8-tetrahydroisoquinoline-8a-carbaldehyde
SMILESCc1cccc(SN2CCC3=C/C(=N\c4ccc(F)cc4)C(=CN)CC3(C=O)C2)c1
InChIInChI=1S/C24H24FN3OS/c1-17-3-2-4-22(11-17)30-28-10-9-19-12-23(27-21-7-5-20(25)6-8-21)18(14-26)13-24(19,15-28)16-29/h2-8,11-12,14,16H,9-10,13,15,26H2,1H3/b18-14?,27-23+
InChIKeyVUZHVWZYIOJZND-QTQDMJDHSA-N
XLogP4.98
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(aminomethylidene)-6-(4-fluorophenyl)imino-2-(3-methylphenyl)sulfanyl-1,3,4,8-tetrahydroisoquinoline-8a-carbaldehyde?
The IUPAC name of 7-(aminomethylidene)-6-(4-fluorophenyl)imino-2-(3-methylphenyl)sulfanyl-1,3,4,8-tetrahydroisoquinoline-8a-carbaldehyde (CID 174034142) is 7-(aminomethylidene)-6-(4-fluorophenyl)imino-2-(3-methylphenyl)sulfanyl-1,3,4,8-tetrahydroisoquinoline-8a-carbaldehyde.
What is the SMILES notation for 7-(aminomethylidene)-6-(4-fluorophenyl)imino-2-(3-methylphenyl)sulfanyl-1,3,4,8-tetrahydroisoquinoline-8a-carbaldehyde?
The canonical SMILES for 7-(aminomethylidene)-6-(4-fluorophenyl)imino-2-(3-methylphenyl)sulfanyl-1,3,4,8-tetrahydroisoquinoline-8a-carbaldehyde is Cc1cccc(SN2CCC3=C/C(=N\c4ccc(F)cc4)C(=CN)CC3(C=O)C2)c1.
What is the InChIKey of 7-(aminomethylidene)-6-(4-fluorophenyl)imino-2-(3-methylphenyl)sulfanyl-1,3,4,8-tetrahydroisoquinoline-8a-carbaldehyde?
The InChIKey is VUZHVWZYIOJZND-QTQDMJDHSA-N. The full InChI is InChI=1S/C24H24FN3OS/c1-17-3-2-4-22(11-17)30-28-10-9-19-12-23(27-21-7-5-20(25)6-8-21)18(14-26)13-24(19,15-28)16-29/h2-8,11-12,14,16H,9-10,13,15,26H2,1H3/b18-14?,27-23+.
What are the key properties of 7-(aminomethylidene)-6-(4-fluorophenyl)imino-2-(3-methylphenyl)sulfanyl-1,3,4,8-tetrahydroisoquinoline-8a-carbaldehyde?
7-(aminomethylidene)-6-(4-fluorophenyl)imino-2-(3-methylphenyl)sulfanyl-1,3,4,8-tetrahydroisoquinoline-8a-carbaldehyde has a molecular weight of 421.54 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethylidene)-6-(4-fluorophenyl)imino-2-(3-methylphenyl)sulfanyl-1,3,4,8-tetrahydroisoquinoline-8a-carbaldehyde is sourced from PubChem (CID 174034142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).