N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-enyl-1-benzofuran-7-carboxamide

C17H19NO4S — CID 131933758

IUPACN-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-enyl-1-benzofuran-7-carboxamide
SMILESC=CCN(C(=O)c1cccc2cc(C)oc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H19NO4S/c1-3-8-18(14-7-9-23(20,21)11-14)17(19)15-6-4-5-13-10-12(2)22-16(13)15/h3-6,10,14H,1,7-9,11H2,2H3
InChIKeyGCLNSHKICZNEIO-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.56
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-enyl-1-benzofuran-7-carboxamide

N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-enyl-1-benzofuran-7-carboxamide (PubChem CID 131933758) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-enyl-1-benzofuran-7-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-enyl-1-benzofuran-7-carboxamide
PubChem CID131933758
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-enyl-1-benzofuran-7-carboxamide
SMILESC=CCN(C(=O)c1cccc2cc(C)oc12)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H19NO4S/c1-3-8-18(14-7-9-23(20,21)11-14)17(19)15-6-4-5-13-10-12(2)22-16(13)15/h3-6,10,14H,1,7-9,11H2,2H3
InChIKeyGCLNSHKICZNEIO-UHFFFAOYSA-N
XLogP2.56
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
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-[(3S)-1,1-dioxothiolan-3-yl]-1-oxo-N-prop-2-enyl-2H-isoquinoline-3-carboxamide
CID 95580806
4-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-fluoro-N-prop-2-enylbenzamide
CID 95143047
N-(1,1-dioxothiolan-3-yl)-5-methyl-1-(2-methylphenyl)-N-prop-2-enylpyrazole-4-carboxamide
CID 51124307
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylfuran-3-carboxamide
CID 8833901
N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-methyl-N-prop-2-enylpyrazole-4-carboxamide
CID 60560535
N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-prop-2-enylacetamide
CID 51124309
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylpropanamide
CID 99975558
N-(1,1-dioxothiolan-3-yl)-5-(5-methylthiophen-2-yl)-N-prop-2-enyl-1H-pyrazole-3-carboxamide
CID 50957764
N-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylpropyl)-N-prop-2-enylpyrazole-5-carboxamide
CID 50952809

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-enyl-1-benzofuran-7-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-enyl-1-benzofuran-7-carboxamide (CID 131933758) is N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-enyl-1-benzofuran-7-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-enyl-1-benzofuran-7-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-enyl-1-benzofuran-7-carboxamide is C=CCN(C(=O)c1cccc2cc(C)oc12)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-enyl-1-benzofuran-7-carboxamide?
The InChIKey is GCLNSHKICZNEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-3-8-18(14-7-9-23(20,21)11-14)17(19)15-6-4-5-13-10-12(2)22-16(13)15/h3-6,10,14H,1,7-9,11H2,2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-enyl-1-benzofuran-7-carboxamide?
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-enyl-1-benzofuran-7-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-methyl-N-prop-2-enyl-1-benzofuran-7-carboxamide is sourced from PubChem (CID 131933758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).