N-[(3S)-1,1-dioxothiolan-3-yl]-1-oxo-N-prop-2-enyl-2H-isoquinoline-3-carboxamide

C17H18N2O4S — CID 95580806

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-1-oxo-N-prop-2-enyl-2H-isoquinoline-3-carboxamide
SMILESC=CCN(C(=O)c1cc2ccccc2c(=O)[nH]1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H18N2O4S/c1-2-8-19(13-7-9-24(22,23)11-13)17(21)15-10-12-5-3-4-6-14(12)16(20)18-15/h2-6,10,13H,1,7-9,11H2,(H,18,20)/t13-/m0/s1
InChIKeyAFMTZGIJEWKYBW-ZDUSSCGKSA-N
MW346.41 g/mol
LogP1.34
Rot. Bonds4

About N-[(3S)-1,1-dioxothiolan-3-yl]-1-oxo-N-prop-2-enyl-2H-isoquinoline-3-carboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]-1-oxo-N-prop-2-enyl-2H-isoquinoline-3-carboxamide (PubChem CID 95580806) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-1-oxo-N-prop-2-enyl-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-1-oxo-N-prop-2-enyl-2H-isoquinoline-3-carboxamide
PubChem CID95580806
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-1-oxo-N-prop-2-enyl-2H-isoquinoline-3-carboxamide
SMILESC=CCN(C(=O)c1cc2ccccc2c(=O)[nH]1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H18N2O4S/c1-2-8-19(13-7-9-24(22,23)11-13)17(21)15-10-12-5-3-4-6-14(12)16(20)18-15/h2-6,10,13H,1,7-9,11H2,(H,18,20)/t13-/m0/s1
InChIKeyAFMTZGIJEWKYBW-ZDUSSCGKSA-N
XLogP1.34
TPSA87.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enyl-1H-indole-2-carboxamide
CID 94820885
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902
N-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-N-prop-2-enylindole-2-carboxamide
CID 94668550
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-enyl-1-benzofuran-7-carboxamide
CID 131933758
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-1H-indole-2-carboxamide
CID 78840941
3-amino-N-(1,1-dioxothiolan-3-yl)-3-phenyl-N-prop-2-enylpropanamide
CID 119950451
N-cyclopropyl-N-[(3-methylphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 86926399
N-(1,1-dioxothiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide
CID 50957764
4-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoro-N-prop-2-enylbenzamide
CID 95143047
N,N-dimethyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47120487
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylpropanamide
CID 99975558
N-cyclopropyl-N-(3-methylbutan-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 47796162

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-1-oxo-N-prop-2-enyl-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-1-oxo-N-prop-2-enyl-2H-isoquinoline-3-carboxamide (CID 95580806) is N-[(3S)-1,1-dioxothiolan-3-yl]-1-oxo-N-prop-2-enyl-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-1-oxo-N-prop-2-enyl-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-1-oxo-N-prop-2-enyl-2H-isoquinoline-3-carboxamide is C=CCN(C(=O)c1cc2ccccc2c(=O)[nH]1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-1-oxo-N-prop-2-enyl-2H-isoquinoline-3-carboxamide?
The InChIKey is AFMTZGIJEWKYBW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-2-8-19(13-7-9-24(22,23)11-13)17(21)15-10-12-5-3-4-6-14(12)16(20)18-15/h2-6,10,13H,1,7-9,11H2,(H,18,20)/t13-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-1-oxo-N-prop-2-enyl-2H-isoquinoline-3-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-1-oxo-N-prop-2-enyl-2H-isoquinoline-3-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-1-oxo-N-prop-2-enyl-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95580806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).