N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)acetamide

C21H22FNO3S — CID 7486940

IUPACN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(N(C(=O)Cc2ccc(F)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H22FNO3S/c1-15(2)17-5-9-19(10-6-17)23(20-11-12-27(25,26)14-20)21(24)13-16-3-7-18(22)8-4-16/h3-12,15,20H,13-14H2,1-2H3/t20-/m1/s1
InChIKeyVRDJPFQNXBAWLY-HXUWFJFHSA-N
MW387.48 g/mol
LogP3.84
Rot. Bonds5

About N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)acetamide

N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 7486940) has the molecular formula C21H22FNO3S and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)acetamide
PubChem CID7486940
Molecular FormulaC21H22FNO3S
Molecular Weight387.48 g/mol
Exact Mass387.13
IUPAC NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(N(C(=O)Cc2ccc(F)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H22FNO3S/c1-15(2)17-5-9-19(10-6-17)23(20-11-12-27(25,26)14-20)21(24)13-16-3-7-18(22)8-4-16/h3-12,15,20H,13-14H2,1-2H3/t20-/m1/s1
InChIKeyVRDJPFQNXBAWLY-HXUWFJFHSA-N
XLogP3.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)acetamide
CID 41061266
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 7486953
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-propan-2-ylphenyl)-2-thiophen-2-ylacetamide
CID 20881995
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 1258077
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N,2-bis(4-methoxyphenyl)acetamide
CID 20881985
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)-2-methoxyacetamide
CID 18554253
2-cyclohexyl-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 40506035
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,6-difluoro-N-(4-propan-2-ylphenyl)benzamide
CID 40506086
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide
CID 40642888
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-4-fluoro-N-(4-fluorophenyl)benzamide
CID 40505743
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide
CID 7487211
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-fluorophenyl)benzamide
CID 18880283

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)acetamide (CID 7486940) is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(N(C(=O)Cc2ccc(F)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is VRDJPFQNXBAWLY-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22FNO3S/c1-15(2)17-5-9-19(10-6-17)23(20-11-12-27(25,26)14-20)21(24)13-16-3-7-18(22)8-4-16/h3-12,15,20H,13-14H2,1-2H3/t20-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)acetamide?
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 387.48 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 7486940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).