N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2-dimethyl-N-(4-methylphenyl)propanamide

C16H21NO3S — CID 20881932

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2-dimethyl-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(C(=O)C(C)(C)C)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C16H21NO3S/c1-12-5-7-13(8-6-12)17(15(18)16(2,3)4)14-9-10-21(19,20)11-14/h5-10,14H,11H2,1-4H3
InChIKeyOYMIHAFHWHGYDB-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.68
Rot. Bonds2

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2-dimethyl-N-(4-methylphenyl)propanamide

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2-dimethyl-N-(4-methylphenyl)propanamide (PubChem CID 20881932) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2-dimethyl-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2-dimethyl-N-(4-methylphenyl)propanamide
PubChem CID20881932
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2-dimethyl-N-(4-methylphenyl)propanamide
SMILESCc1ccc(N(C(=O)C(C)(C)C)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C16H21NO3S/c1-12-5-7-13(8-6-12)17(15(18)16(2,3)4)14-9-10-21(19,20)11-14/h5-10,14H,11H2,1-4H3
InChIKeyOYMIHAFHWHGYDB-UHFFFAOYSA-N
XLogP2.68
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2-dimethyl-N-(4-methylphenyl)propanamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2-dimethyl-N-(4-methylphenyl)propanamide (CID 20881932) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2-dimethyl-N-(4-methylphenyl)propanamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2-dimethyl-N-(4-methylphenyl)propanamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2-dimethyl-N-(4-methylphenyl)propanamide is Cc1ccc(N(C(=O)C(C)(C)C)C2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2-dimethyl-N-(4-methylphenyl)propanamide?
The InChIKey is OYMIHAFHWHGYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12-5-7-13(8-6-12)17(15(18)16(2,3)4)14-9-10-21(19,20)11-14/h5-10,14H,11H2,1-4H3.
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2-dimethyl-N-(4-methylphenyl)propanamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2-dimethyl-N-(4-methylphenyl)propanamide has a molecular weight of 307.42 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2-dimethyl-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 20881932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).