1-cyclopropyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C19H19NOS — CID 11587631

IUPAC1-cyclopropyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESO=CN1CC(Sc2ccccc2)c2ccccc2C1C1CC1
InChIInChI=1S/C19H19NOS/c21-13-20-12-18(22-15-6-2-1-3-7-15)16-8-4-5-9-17(16)19(20)14-10-11-14/h1-9,13-14,18-19H,10-12H2
InChIKeyGBKNNMWYAWBNIH-UHFFFAOYSA-N
MW309.43 g/mol
LogP4.44
Rot. Bonds4

About 1-cyclopropyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

1-cyclopropyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 11587631) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-cyclopropyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name1-cyclopropyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID11587631
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name1-cyclopropyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESO=CN1CC(Sc2ccccc2)c2ccccc2C1C1CC1
InChIInChI=1S/C19H19NOS/c21-13-20-12-18(22-15-6-2-1-3-7-15)16-8-4-5-9-17(16)19(20)14-10-11-14/h1-9,13-14,18-19H,10-12H2
InChIKeyGBKNNMWYAWBNIH-UHFFFAOYSA-N
XLogP4.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclobutyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11566020
1-methyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10924064
4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10778400
1-phenyl-3-phenylsulfanyl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 19800209
3-(1-cyclopropyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal
CID 54310481
(3S)-3-phenylsulfanyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 6934129
5-methyl-2,3-diphenylpiperazine-1,4-dicarbaldehyde
CID 100966274
(1S,3R)-1,3-dimethyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10613963
(3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 139092648
2-phenylazetidine-1-carbaldehyde
CID 172843566
(3S)-5-hydroxy-3-phenylsulfanyloxolan-2-one
CID 131853660
(3S)-3-phenylpyrrolidine-1-carbaldehyde
CID 175059746

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of 1-cyclopropyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 11587631) is 1-cyclopropyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for 1-cyclopropyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for 1-cyclopropyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is O=CN1CC(Sc2ccccc2)c2ccccc2C1C1CC1.
What is the InChIKey of 1-cyclopropyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is GBKNNMWYAWBNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NOS/c21-13-20-12-18(22-15-6-2-1-3-7-15)16-8-4-5-9-17(16)19(20)14-10-11-14/h1-9,13-14,18-19H,10-12H2.
What are the key properties of 1-cyclopropyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
1-cyclopropyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 309.43 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-phenylsulfanyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 11587631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).