2-chloro-N-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide

C14H16ClNO5S — CID 51711480

IUPAC2-chloro-N-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
SMILESCOc1ccc(N(C(=O)CCl)[C@H]2C=CS(=O)(=O)C2)cc1OC
InChIInChI=1S/C14H16ClNO5S/c1-20-12-4-3-10(7-13(12)21-2)16(14(17)8-15)11-5-6-22(18,19)9-11/h3-7,11H,8-9H2,1-2H3/t11-/m0/s1
InChIKeyDBWRZRJUFPYXRV-NSHDSACASA-N
MW345.80 g/mol
LogP1.59
Rot. Bonds5

About 2-chloro-N-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide

2-chloro-N-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide (PubChem CID 51711480) has the molecular formula C14H16ClNO5S and a molecular weight of 345.80 g/mol. Its IUPAC name is 2-chloro-N-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
PubChem CID51711480
Molecular FormulaC14H16ClNO5S
Molecular Weight345.80 g/mol
Exact Mass345.04
IUPAC Name2-chloro-N-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
SMILESCOc1ccc(N(C(=O)CCl)[C@H]2C=CS(=O)(=O)C2)cc1OC
InChIInChI=1S/C14H16ClNO5S/c1-20-12-4-3-10(7-13(12)21-2)16(14(17)8-15)11-5-6-22(18,19)9-11/h3-7,11H,8-9H2,1-2H3/t11-/m0/s1
InChIKeyDBWRZRJUFPYXRV-NSHDSACASA-N
XLogP1.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-N-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(3-chloro-4-methylphenyl)-2-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 20881920
2-chloro-N-(3,4-dimethoxyphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 46398649
N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide
CID 40505669
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N,2-bis(4-methoxyphenyl)acetamide
CID 40642870
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N,2-bis(4-methoxyphenyl)acetamide
CID 20881985
N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 5164890
2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methoxyphenyl)acetamide
CID 16798429
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 7481424
N-(3-chlorophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-methoxyphenyl)acetamide
CID 40505436
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methoxyphenyl)-2-phenoxyacetamide
CID 3242490
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-2-(3-methylphenyl)acetamide
CID 51400340
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-2-(3-methylphenyl)acetamide
CID 51400339

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide?
The IUPAC name of 2-chloro-N-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide (CID 51711480) is 2-chloro-N-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide.
What is the SMILES notation for 2-chloro-N-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide?
The canonical SMILES for 2-chloro-N-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide is COc1ccc(N(C(=O)CCl)[C@H]2C=CS(=O)(=O)C2)cc1OC.
What is the InChIKey of 2-chloro-N-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide?
The InChIKey is DBWRZRJUFPYXRV-NSHDSACASA-N. The full InChI is InChI=1S/C14H16ClNO5S/c1-20-12-4-3-10(7-13(12)21-2)16(14(17)8-15)11-5-6-22(18,19)9-11/h3-7,11H,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-chloro-N-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide?
2-chloro-N-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide has a molecular weight of 345.80 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide is sourced from PubChem (CID 51711480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).