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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Related Compounds

CID 11225543
CID 11225543
CID 11224758
CID 11224758
CID 234768
CID 234768
CID 2802738
CID 2802738
CID 11283795
CID 11283795
CID 71463272
CID 71463272
CID 90654672
CID 90654672
CID 954269
CID 954269
CID 2574382
CID 2574382
CID 3424085
CID 3424085
CID 3649400
CID 3649400
CID 3690577
CID 3690577

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).