7,7-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-6,8-dihydro-5H-quinoline-5-carbaldehyde

C18H18N2OS — CID 174543258

IUPAC7,7-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-6,8-dihydro-5H-quinoline-5-carbaldehyde
SMILESCc1csc(C#Cc2ccc3c(n2)CC(C)(C)CC3C=O)n1
InChIInChI=1S/C18H18N2OS/c1-12-11-22-17(19-12)7-5-14-4-6-15-13(10-21)8-18(2,3)9-16(15)20-14/h4,6,10-11,13H,8-9H2,1-3H3
InChIKeyPSOUTTMZUILTIL-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.50
Rot. Bonds1

About 7,7-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-6,8-dihydro-5H-quinoline-5-carbaldehyde

7,7-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-6,8-dihydro-5H-quinoline-5-carbaldehyde (PubChem CID 174543258) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 7,7-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-6,8-dihydro-5H-quinoline-5-carbaldehyde.

Molecular Properties

Compound Name7,7-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-6,8-dihydro-5H-quinoline-5-carbaldehyde
PubChem CID174543258
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name7,7-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-6,8-dihydro-5H-quinoline-5-carbaldehyde
SMILESCc1csc(C#Cc2ccc3c(n2)CC(C)(C)CC3C=O)n1
InChIInChI=1S/C18H18N2OS/c1-12-11-22-17(19-12)7-5-14-4-6-15-13(10-21)8-18(2,3)9-16(15)20-14/h4,6,10-11,13H,8-9H2,1-3H3
InChIKeyPSOUTTMZUILTIL-UHFFFAOYSA-N
XLogP3.50
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-6,8-dihydro-5H-quinoline-5-carbaldehyde?
The IUPAC name of 7,7-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-6,8-dihydro-5H-quinoline-5-carbaldehyde (CID 174543258) is 7,7-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-6,8-dihydro-5H-quinoline-5-carbaldehyde.
What is the SMILES notation for 7,7-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-6,8-dihydro-5H-quinoline-5-carbaldehyde?
The canonical SMILES for 7,7-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-6,8-dihydro-5H-quinoline-5-carbaldehyde is Cc1csc(C#Cc2ccc3c(n2)CC(C)(C)CC3C=O)n1.
What is the InChIKey of 7,7-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-6,8-dihydro-5H-quinoline-5-carbaldehyde?
The InChIKey is PSOUTTMZUILTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-12-11-22-17(19-12)7-5-14-4-6-15-13(10-21)8-18(2,3)9-16(15)20-14/h4,6,10-11,13H,8-9H2,1-3H3.
What are the key properties of 7,7-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-6,8-dihydro-5H-quinoline-5-carbaldehyde?
7,7-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-6,8-dihydro-5H-quinoline-5-carbaldehyde has a molecular weight of 310.42 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-6,8-dihydro-5H-quinoline-5-carbaldehyde is sourced from PubChem (CID 174543258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).