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

C14H15NO4S — CID 2908445

IUPACN-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC2CCS(=O)(=O)C2)oc2ccccc12
InChIInChI=1S/C14H15NO4S/c1-9-11-4-2-3-5-12(11)19-13(9)14(16)15-10-6-7-20(17,18)8-10/h2-5,10H,6-8H2,1H3,(H,15,16)
InChIKeyKFLMZZNRFKJTBR-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.66
Rot. Bonds2

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

N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 2908445) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
PubChem CID2908445
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC2CCS(=O)(=O)C2)oc2ccccc12
InChIInChI=1S/C14H15NO4S/c1-9-11-4-2-3-5-12(11)19-13(9)14(16)15-10-6-7-20(17,18)8-10/h2-5,10H,6-8H2,1H3,(H,15,16)
InChIKeyKFLMZZNRFKJTBR-UHFFFAOYSA-N
XLogP1.66
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide (CID 2908445) is N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC2CCS(=O)(=O)C2)oc2ccccc12.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is KFLMZZNRFKJTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-9-11-4-2-3-5-12(11)19-13(9)14(16)15-10-6-7-20(17,18)8-10/h2-5,10H,6-8H2,1H3,(H,15,16).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 293.34 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2908445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).