7-chloro-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-N-prop-2-enyl-1-benzofuran-2-carboxamide

C18H20ClNO4S — CID 24817186

IUPAC7-chloro-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-N-prop-2-enyl-1-benzofuran-2-carboxamide
SMILESC=CCN(C(=O)c1oc2c(Cl)cc(C)cc2c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H20ClNO4S/c1-4-6-20(13-5-7-25(22,23)10-13)18(21)16-12(3)14-8-11(2)9-15(19)17(14)24-16/h4,8-9,13H,1,5-7,10H2,2-3H3
InChIKeyFKZQJPNVSWBUCP-UHFFFAOYSA-N
MW381.88 g/mol
LogP3.52
Rot. Bonds4

About 7-chloro-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-N-prop-2-enyl-1-benzofuran-2-carboxamide

7-chloro-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-N-prop-2-enyl-1-benzofuran-2-carboxamide (PubChem CID 24817186) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is 7-chloro-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-N-prop-2-enyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-N-prop-2-enyl-1-benzofuran-2-carboxamide
PubChem CID24817186
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Name7-chloro-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-N-prop-2-enyl-1-benzofuran-2-carboxamide
SMILESC=CCN(C(=O)c1oc2c(Cl)cc(C)cc2c1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H20ClNO4S/c1-4-6-20(13-5-7-25(22,23)10-13)18(21)16-12(3)14-8-11(2)9-15(19)17(14)24-16/h4,8-9,13H,1,5-7,10H2,2-3H3
InChIKeyFKZQJPNVSWBUCP-UHFFFAOYSA-N
XLogP3.52
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-chloro-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-N-prop-2-enyl-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 7-chloro-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-N-prop-2-enyl-1-benzofuran-2-carboxamide?
The IUPAC name of 7-chloro-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-N-prop-2-enyl-1-benzofuran-2-carboxamide (CID 24817186) is 7-chloro-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-N-prop-2-enyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 7-chloro-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-N-prop-2-enyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 7-chloro-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-N-prop-2-enyl-1-benzofuran-2-carboxamide is C=CCN(C(=O)c1oc2c(Cl)cc(C)cc2c1C)C1CCS(=O)(=O)C1.
What is the InChIKey of 7-chloro-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-N-prop-2-enyl-1-benzofuran-2-carboxamide?
The InChIKey is FKZQJPNVSWBUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4S/c1-4-6-20(13-5-7-25(22,23)10-13)18(21)16-12(3)14-8-11(2)9-15(19)17(14)24-16/h4,8-9,13H,1,5-7,10H2,2-3H3.
What are the key properties of 7-chloro-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-N-prop-2-enyl-1-benzofuran-2-carboxamide?
7-chloro-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-N-prop-2-enyl-1-benzofuran-2-carboxamide has a molecular weight of 381.88 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-N-prop-2-enyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 24817186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).