N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide

C24H23ClN2O4S — CID 45166731

IUPACN-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(Cl)c3c(c2)CC(CNC(=O)c2cccnc2SC)O3)c1
InChIInChI=1S/C24H23ClN2O4S/c1-29-16-6-7-21(30-2)19(12-16)14-9-15-10-17(31-22(15)20(25)11-14)13-27-23(28)18-5-4-8-26-24(18)32-3/h4-9,11-12,17H,10,13H2,1-3H3,(H,27,28)
InChIKeyIGPXFUAMXPNVPR-UHFFFAOYSA-N
MW470.98 g/mol
LogP4.87
Rot. Bonds7

About N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide

N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 45166731) has the molecular formula C24H23ClN2O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide
PubChem CID45166731
Molecular FormulaC24H23ClN2O4S
Molecular Weight470.98 g/mol
Exact Mass470.11
IUPAC NameN-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(Cl)c3c(c2)CC(CNC(=O)c2cccnc2SC)O3)c1
InChIInChI=1S/C24H23ClN2O4S/c1-29-16-6-7-21(30-2)19(12-16)14-9-15-10-17(31-22(15)20(25)11-14)13-27-23(28)18-5-4-8-26-24(18)32-3/h4-9,11-12,17H,10,13H2,1-3H3,(H,27,28)
InChIKeyIGPXFUAMXPNVPR-UHFFFAOYSA-N
XLogP4.87
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylpyridine-3-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-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide (CID 45166731) is N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide is COc1ccc(OC)c(-c2cc(Cl)c3c(c2)CC(CNC(=O)c2cccnc2SC)O3)c1.
What is the InChIKey of N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is IGPXFUAMXPNVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4S/c1-29-16-6-7-21(30-2)19(12-16)14-9-15-10-17(31-22(15)20(25)11-14)13-27-23(28)18-5-4-8-26-24(18)32-3/h4-9,11-12,17H,10,13H2,1-3H3,(H,27,28).
What are the key properties of N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide?
N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 470.98 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 45166731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).