N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide

C16H21NO3S — CID 40505669

IUPACN-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide
SMILESCCCC(=O)N(c1ccc(C)c(C)c1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C16H21NO3S/c1-4-5-16(18)17(15-8-9-21(19,20)11-15)14-7-6-12(2)13(3)10-14/h6-10,15H,4-5,11H2,1-3H3/t15-/m0/s1
InChIKeyHREQIYWGPPYACV-HNNXBMFYSA-N
MW307.42 g/mol
LogP2.75
Rot. Bonds4

About N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide

N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide (PubChem CID 40505669) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide
PubChem CID40505669
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC NameN-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide
SMILESCCCC(=O)N(c1ccc(C)c(C)c1)[C@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C16H21NO3S/c1-4-5-16(18)17(15-8-9-21(19,20)11-15)14-7-6-12(2)13(3)10-14/h6-10,15H,4-5,11H2,1-3H3/t15-/m0/s1
InChIKeyHREQIYWGPPYACV-HNNXBMFYSA-N
XLogP2.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide 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-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 5164890
N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]benzamide
CID 6556149
N-(3,4-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]cyclopropanecarboxamide
CID 51400330
3-[(2,4-difluorophenyl)methyl-methylamino]-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)propanamide
CID 71929726
N-(4-chlorophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]pentanamide
CID 40505385
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylpentanamide
CID 40505612
N-(3,5-dimethylphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]pentanamide
CID 40506122
N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-methoxybenzamide
CID 18888026
2-chloro-N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)benzamide
CID 43954753
N-(3,4-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)adamantane-1-carboxamide
CID 18554246
2-chloro-N-(3,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
CID 51711480
N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide
CID 40505998

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide (CID 40505669) is N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide is CCCC(=O)N(c1ccc(C)c(C)c1)[C@H]1C=CS(=O)(=O)C1.
What is the InChIKey of N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide?
The InChIKey is HREQIYWGPPYACV-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-4-5-16(18)17(15-8-9-21(19,20)11-15)14-7-6-12(2)13(3)10-14/h6-10,15H,4-5,11H2,1-3H3/t15-/m0/s1.
What are the key properties of N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide?
N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide has a molecular weight of 307.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]butanamide is sourced from PubChem (CID 40505669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).