N-benzyl-N-methylsulfonyl-2,2-dioxo-1-prop-2-enyl-3H-2-benzothiophene-1-carboxamide

C20H21NO5S2 — CID 162415417

IUPACN-benzyl-N-methylsulfonyl-2,2-dioxo-1-prop-2-enyl-3H-2-benzothiophene-1-carboxamide
SMILESC=CCC1(C(=O)N(Cc2ccccc2)S(C)(=O)=O)c2ccccc2CS1(=O)=O
InChIInChI=1S/C20H21NO5S2/c1-3-13-20(18-12-8-7-11-17(18)15-28(20,25)26)19(22)21(27(2,23)24)14-16-9-5-4-6-10-16/h3-12H,1,13-15H2,2H3
InChIKeyUGJTUHXLWHRTGQ-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.37
Rot. Bonds6

About N-benzyl-N-methylsulfonyl-2,2-dioxo-1-prop-2-enyl-3H-2-benzothiophene-1-carboxamide

N-benzyl-N-methylsulfonyl-2,2-dioxo-1-prop-2-enyl-3H-2-benzothiophene-1-carboxamide (PubChem CID 162415417) has the molecular formula C20H21NO5S2 and a molecular weight of 419.52 g/mol. Its IUPAC name is N-benzyl-N-methylsulfonyl-2,2-dioxo-1-prop-2-enyl-3H-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-methylsulfonyl-2,2-dioxo-1-prop-2-enyl-3H-2-benzothiophene-1-carboxamide
PubChem CID162415417
Molecular FormulaC20H21NO5S2
Molecular Weight419.52 g/mol
Exact Mass419.09
IUPAC NameN-benzyl-N-methylsulfonyl-2,2-dioxo-1-prop-2-enyl-3H-2-benzothiophene-1-carboxamide
SMILESC=CCC1(C(=O)N(Cc2ccccc2)S(C)(=O)=O)c2ccccc2CS1(=O)=O
InChIInChI=1S/C20H21NO5S2/c1-3-13-20(18-12-8-7-11-17(18)15-28(20,25)26)19(22)21(27(2,23)24)14-16-9-5-4-6-10-16/h3-12H,1,13-15H2,2H3
InChIKeyUGJTUHXLWHRTGQ-UHFFFAOYSA-N
XLogP2.37
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methylsulfonyl-2,2-dioxo-1-prop-2-enyl-3H-2-benzothiophene-1-carboxamide?
The IUPAC name of N-benzyl-N-methylsulfonyl-2,2-dioxo-1-prop-2-enyl-3H-2-benzothiophene-1-carboxamide (CID 162415417) is N-benzyl-N-methylsulfonyl-2,2-dioxo-1-prop-2-enyl-3H-2-benzothiophene-1-carboxamide.
What is the SMILES notation for N-benzyl-N-methylsulfonyl-2,2-dioxo-1-prop-2-enyl-3H-2-benzothiophene-1-carboxamide?
The canonical SMILES for N-benzyl-N-methylsulfonyl-2,2-dioxo-1-prop-2-enyl-3H-2-benzothiophene-1-carboxamide is C=CCC1(C(=O)N(Cc2ccccc2)S(C)(=O)=O)c2ccccc2CS1(=O)=O.
What is the InChIKey of N-benzyl-N-methylsulfonyl-2,2-dioxo-1-prop-2-enyl-3H-2-benzothiophene-1-carboxamide?
The InChIKey is UGJTUHXLWHRTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S2/c1-3-13-20(18-12-8-7-11-17(18)15-28(20,25)26)19(22)21(27(2,23)24)14-16-9-5-4-6-10-16/h3-12H,1,13-15H2,2H3.
What are the key properties of N-benzyl-N-methylsulfonyl-2,2-dioxo-1-prop-2-enyl-3H-2-benzothiophene-1-carboxamide?
N-benzyl-N-methylsulfonyl-2,2-dioxo-1-prop-2-enyl-3H-2-benzothiophene-1-carboxamide has a molecular weight of 419.52 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methylsulfonyl-2,2-dioxo-1-prop-2-enyl-3H-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 162415417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).