N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide

C23H25NO4S — CID 3827276

IUPACN-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCCc1ccc(CN(C(=O)c2oc3ccccc3c2C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H25NO4S/c1-3-17-8-10-18(11-9-17)14-24(19-12-13-29(26,27)15-19)23(25)22-16(2)20-6-4-5-7-21(20)28-22/h4-11,19H,3,12-15H2,1-2H3
InChIKeyHMEXQSXSYFLVBI-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.13
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 3827276) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID3827276
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCCc1ccc(CN(C(=O)c2oc3ccccc3c2C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H25NO4S/c1-3-17-8-10-18(11-9-17)14-24(19-12-13-29(26,27)15-19)23(25)22-16(2)20-6-4-5-7-21(20)28-22/h4-11,19H,3,12-15H2,1-2H3
InChIKeyHMEXQSXSYFLVBI-UHFFFAOYSA-N
XLogP4.13
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide (CID 3827276) is N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide is CCc1ccc(CN(C(=O)c2oc3ccccc3c2C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is HMEXQSXSYFLVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-3-17-8-10-18(11-9-17)14-24(19-12-13-29(26,27)15-19)23(25)22-16(2)20-6-4-5-7-21(20)28-22/h4-11,19H,3,12-15H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 411.52 g/mol, XLogP of 4.13, 5 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)-N-[(4-ethylphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3827276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).