8-ethyl-3-methylsulfanyl-5-[(3E)-penta-1,3-dien-3-yl]-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one

C19H24N2OS — CID 143553140

IUPAC8-ethyl-3-methylsulfanyl-5-[(3E)-penta-1,3-dien-3-yl]-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one
SMILESC=C/C(=C\C)c1cc2c(c3c1CCN(CC)C3)NC(=O)C2SC
InChIInChI=1S/C19H24N2OS/c1-5-12(6-2)14-10-15-17(20-19(22)18(15)23-4)16-11-21(7-3)9-8-13(14)16/h5-6,10,18H,1,7-9,11H2,2-4H3,(H,20,22)/b12-6+
InChIKeyDKTADHZRZMEWLI-WUXMJOGZSA-N
MW328.48 g/mol
LogP4.01
Rot. Bonds4

About 8-ethyl-3-methylsulfanyl-5-[(3E)-penta-1,3-dien-3-yl]-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one

8-ethyl-3-methylsulfanyl-5-[(3E)-penta-1,3-dien-3-yl]-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one (PubChem CID 143553140) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 8-ethyl-3-methylsulfanyl-5-[(3E)-penta-1,3-dien-3-yl]-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one.

Molecular Properties

Compound Name8-ethyl-3-methylsulfanyl-5-[(3E)-penta-1,3-dien-3-yl]-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one
PubChem CID143553140
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name8-ethyl-3-methylsulfanyl-5-[(3E)-penta-1,3-dien-3-yl]-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one
SMILESC=C/C(=C\C)c1cc2c(c3c1CCN(CC)C3)NC(=O)C2SC
InChIInChI=1S/C19H24N2OS/c1-5-12(6-2)14-10-15-17(20-19(22)18(15)23-4)16-11-21(7-3)9-8-13(14)16/h5-6,10,18H,1,7-9,11H2,2-4H3,(H,20,22)/b12-6+
InChIKeyDKTADHZRZMEWLI-WUXMJOGZSA-N
XLogP4.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-ethyl-3-methylsulfanyl-5-[(3E)-penta-1,3-dien-3-yl]-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one with MolForge

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Related Compounds

5-bromo-8-ethyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one
CID 90733323
7-ethyl-3-nitroso-5-phenyl-1,3,6,8-tetrahydropyrrolo[3,4-g]indol-2-one
CID 90855444
6-ethyl-3-[(E)-1-hydroxybut-1-enyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
CID 167510777
6-bromo-8-ethyl-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione;hydrochloride
CID 23193691
(E)-3-(6-ethyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)prop-2-enoic acid
CID 82521693
ethane;(Z)-2-(2-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-N-methylpent-2-en-1-imine
CID 143866477
8-ethyl-5-(5-fluoro-2-methylphenoxy)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinoline-2,3-dione
CID 143553117
1-(4-ethenyl-1-ethyl-3,6-dihydro-2H-pyridin-5-yl)ethenamine
CID 155709829
1-cyclopropyl-6-ethyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-3-carbothioamide
CID 82521558
5,7-dichloro-2-ethyl-3,4-dihydro-1H-isoquinoline
CID 58157202
6-ethyl-1-methyl-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-3-carbaldehyde
CID 82521685
N-ethyl-N-[(2-ethyl-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-6-yl)methyl]ethanamine
CID 112721634

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-3-methylsulfanyl-5-[(3E)-penta-1,3-dien-3-yl]-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one?
The IUPAC name of 8-ethyl-3-methylsulfanyl-5-[(3E)-penta-1,3-dien-3-yl]-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one (CID 143553140) is 8-ethyl-3-methylsulfanyl-5-[(3E)-penta-1,3-dien-3-yl]-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one.
What is the SMILES notation for 8-ethyl-3-methylsulfanyl-5-[(3E)-penta-1,3-dien-3-yl]-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one?
The canonical SMILES for 8-ethyl-3-methylsulfanyl-5-[(3E)-penta-1,3-dien-3-yl]-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one is C=C/C(=C\C)c1cc2c(c3c1CCN(CC)C3)NC(=O)C2SC.
What is the InChIKey of 8-ethyl-3-methylsulfanyl-5-[(3E)-penta-1,3-dien-3-yl]-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one?
The InChIKey is DKTADHZRZMEWLI-WUXMJOGZSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-5-12(6-2)14-10-15-17(20-19(22)18(15)23-4)16-11-21(7-3)9-8-13(14)16/h5-6,10,18H,1,7-9,11H2,2-4H3,(H,20,22)/b12-6+.
What are the key properties of 8-ethyl-3-methylsulfanyl-5-[(3E)-penta-1,3-dien-3-yl]-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one?
8-ethyl-3-methylsulfanyl-5-[(3E)-penta-1,3-dien-3-yl]-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one has a molecular weight of 328.48 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-3-methylsulfanyl-5-[(3E)-penta-1,3-dien-3-yl]-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one is sourced from PubChem (CID 143553140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).