3-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)thiophene-2-carbaldehyde

C17H15N3O3S — CID 135900343

IUPAC3-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)thiophene-2-carbaldehyde
SMILESCN1CCc2c(-c3ccsc3C=O)cc3c(N=O)c(O)[nH]c3c2C1
InChIInChI=1S/C17H15N3O3S/c1-20-4-2-9-11(10-3-5-24-14(10)8-21)6-12-15(13(9)7-20)18-17(22)16(12)19-23/h3,5-6,8,18,22H,2,4,7H2,1H3
InChIKeyCVYVOPUSXPECEQ-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.80
Rot. Bonds3

About 3-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)thiophene-2-carbaldehyde

3-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)thiophene-2-carbaldehyde (PubChem CID 135900343) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 3-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)thiophene-2-carbaldehyde
PubChem CID135900343
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name3-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)thiophene-2-carbaldehyde
SMILESCN1CCc2c(-c3ccsc3C=O)cc3c(N=O)c(O)[nH]c3c2C1
InChIInChI=1S/C17H15N3O3S/c1-20-4-2-9-11(10-3-5-24-14(10)8-21)6-12-15(13(9)7-20)18-17(22)16(12)19-23/h3,5-6,8,18,22H,2,4,7H2,1H3
InChIKeyCVYVOPUSXPECEQ-UHFFFAOYSA-N
XLogP3.80
TPSA85.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)thiophene-2-carbaldehyde?
The IUPAC name of 3-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)thiophene-2-carbaldehyde (CID 135900343) is 3-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)thiophene-2-carbaldehyde.
What is the SMILES notation for 3-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)thiophene-2-carbaldehyde?
The canonical SMILES for 3-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)thiophene-2-carbaldehyde is CN1CCc2c(-c3ccsc3C=O)cc3c(N=O)c(O)[nH]c3c2C1.
What is the InChIKey of 3-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)thiophene-2-carbaldehyde?
The InChIKey is CVYVOPUSXPECEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-20-4-2-9-11(10-3-5-24-14(10)8-21)6-12-15(13(9)7-20)18-17(22)16(12)19-23/h3,5-6,8,18,22H,2,4,7H2,1H3.
What are the key properties of 3-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)thiophene-2-carbaldehyde?
3-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)thiophene-2-carbaldehyde has a molecular weight of 341.39 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)thiophene-2-carbaldehyde is sourced from PubChem (CID 135900343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).