3-chloro-5-[2-cyclopropyl-5-(ethylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1-methylpyridin-2-one

C19H21ClN2O2S — CID 144832880

IUPAC3-chloro-5-[2-cyclopropyl-5-(ethylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1-methylpyridin-2-one
SMILESCCSNc1cc2c(c(-c3cc(Cl)c(=O)n(C)c3)c1)OC(C1CC1)C2
InChIInChI=1S/C19H21ClN2O2S/c1-3-25-21-14-6-12-8-17(11-4-5-11)24-18(12)15(9-14)13-7-16(20)19(23)22(2)10-13/h6-7,9-11,17,21H,3-5,8H2,1-2H3
InChIKeyZOVJNRNPZRBJMX-UHFFFAOYSA-N
MW376.91 g/mol
LogP4.50
Rot. Bonds5

About 3-chloro-5-[2-cyclopropyl-5-(ethylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1-methylpyridin-2-one

3-chloro-5-[2-cyclopropyl-5-(ethylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1-methylpyridin-2-one (PubChem CID 144832880) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is 3-chloro-5-[2-cyclopropyl-5-(ethylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-chloro-5-[2-cyclopropyl-5-(ethylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1-methylpyridin-2-one
PubChem CID144832880
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Name3-chloro-5-[2-cyclopropyl-5-(ethylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1-methylpyridin-2-one
SMILESCCSNc1cc2c(c(-c3cc(Cl)c(=O)n(C)c3)c1)OC(C1CC1)C2
InChIInChI=1S/C19H21ClN2O2S/c1-3-25-21-14-6-12-8-17(11-4-5-11)24-18(12)15(9-14)13-7-16(20)19(23)22(2)10-13/h6-7,9-11,17,21H,3-5,8H2,1-2H3
InChIKeyZOVJNRNPZRBJMX-UHFFFAOYSA-N
XLogP4.50
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-5-[2-cyclopropyl-5-(ethylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1-methylpyridin-2-one 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 3-chloro-5-[2-cyclopropyl-5-(ethylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1-methylpyridin-2-one?
The IUPAC name of 3-chloro-5-[2-cyclopropyl-5-(ethylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1-methylpyridin-2-one (CID 144832880) is 3-chloro-5-[2-cyclopropyl-5-(ethylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-chloro-5-[2-cyclopropyl-5-(ethylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1-methylpyridin-2-one?
The canonical SMILES for 3-chloro-5-[2-cyclopropyl-5-(ethylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1-methylpyridin-2-one is CCSNc1cc2c(c(-c3cc(Cl)c(=O)n(C)c3)c1)OC(C1CC1)C2.
What is the InChIKey of 3-chloro-5-[2-cyclopropyl-5-(ethylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1-methylpyridin-2-one?
The InChIKey is ZOVJNRNPZRBJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c1-3-25-21-14-6-12-8-17(11-4-5-11)24-18(12)15(9-14)13-7-16(20)19(23)22(2)10-13/h6-7,9-11,17,21H,3-5,8H2,1-2H3.
What are the key properties of 3-chloro-5-[2-cyclopropyl-5-(ethylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1-methylpyridin-2-one?
3-chloro-5-[2-cyclopropyl-5-(ethylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1-methylpyridin-2-one has a molecular weight of 376.91 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-cyclopropyl-5-(ethylsulfanylamino)-2,3-dihydro-1-benzofuran-7-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 144832880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).