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

C23H25NO6S — CID 2946166

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc(CN(C(=O)c2oc3ccccc3c2C)C2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C23H25NO6S/c1-15-18-6-4-5-7-19(18)30-22(15)23(25)24(17-10-11-31(26,27)14-17)13-16-8-9-20(28-2)21(12-16)29-3/h4-9,12,17H,10-11,13-14H2,1-3H3
InChIKeyWVRCLDWKEJPKFN-UHFFFAOYSA-N
MW443.52 g/mol
LogP3.59
Rot. Bonds6

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

N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 2946166) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
PubChem CID2946166
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc(CN(C(=O)c2oc3ccccc3c2C)C2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C23H25NO6S/c1-15-18-6-4-5-7-19(18)30-22(15)23(25)24(17-10-11-31(26,27)14-17)13-16-8-9-20(28-2)21(12-16)29-3/h4-9,12,17H,10-11,13-14H2,1-3H3
InChIKeyWVRCLDWKEJPKFN-UHFFFAOYSA-N
XLogP3.59
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide (CID 2946166) is N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide is COc1ccc(CN(C(=O)c2oc3ccccc3c2C)C2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is WVRCLDWKEJPKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6S/c1-15-18-6-4-5-7-19(18)30-22(15)23(25)24(17-10-11-31(26,27)14-17)13-16-8-9-20(28-2)21(12-16)29-3/h4-9,12,17H,10-11,13-14H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 443.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2946166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).