2-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H23N3O2S — CID 51203214

IUPAC2-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESC=CCSc1ccccc1NC(=O)CN1Cc2ccccc2CC1C(N)=O
InChIInChI=1S/C21H23N3O2S/c1-2-11-27-19-10-6-5-9-17(19)23-20(25)14-24-13-16-8-4-3-7-15(16)12-18(24)21(22)26/h2-10,18H,1,11-14H2,(H2,22,26)(H,23,25)
InChIKeyWBXKCQRVTKPETF-UHFFFAOYSA-N
MW381.50 g/mol
LogP2.82
Rot. Bonds7

About 2-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 51203214) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID51203214
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESC=CCSc1ccccc1NC(=O)CN1Cc2ccccc2CC1C(N)=O
InChIInChI=1S/C21H23N3O2S/c1-2-11-27-19-10-6-5-9-17(19)23-20(25)14-24-13-16-8-4-3-7-15(16)12-18(24)21(22)26/h2-10,18H,1,11-14H2,(H2,22,26)(H,23,25)
InChIKeyWBXKCQRVTKPETF-UHFFFAOYSA-N
XLogP2.82
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 51203214) is 2-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is C=CCSc1ccccc1NC(=O)CN1Cc2ccccc2CC1C(N)=O.
What is the InChIKey of 2-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is WBXKCQRVTKPETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-2-11-27-19-10-6-5-9-17(19)23-20(25)14-24-13-16-8-4-3-7-15(16)12-18(24)21(22)26/h2-10,18H,1,11-14H2,(H2,22,26)(H,23,25).
What are the key properties of 2-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 51203214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).