(2S)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxy-N-(4-propan-2-ylphenyl)propanamide

C22H25NO4S — CID 7486967

IUPAC(2S)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxy-N-(4-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccc(N(C(=O)[C@H](C)Oc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C22H25NO4S/c1-16(2)18-9-11-19(12-10-18)23(20-13-14-28(25,26)15-20)22(24)17(3)27-21-7-5-4-6-8-21/h4-14,16-17,20H,15H2,1-3H3/t17-,20+/m0/s1
InChIKeyFOEMJUWCYGOTSH-FXAWDEMLSA-N
MW399.51 g/mol
LogP3.92
Rot. Bonds6

About (2S)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxy-N-(4-propan-2-ylphenyl)propanamide

(2S)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxy-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 7486967) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is (2S)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxy-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxy-N-(4-propan-2-ylphenyl)propanamide
PubChem CID7486967
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name(2S)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxy-N-(4-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccc(N(C(=O)[C@H](C)Oc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C22H25NO4S/c1-16(2)18-9-11-19(12-10-18)23(20-13-14-28(25,26)15-20)22(24)17(3)27-21-7-5-4-6-8-21/h4-14,16-17,20H,15H2,1-3H3/t17-,20+/m0/s1
InChIKeyFOEMJUWCYGOTSH-FXAWDEMLSA-N
XLogP3.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide
CID 40642888
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 1258077
(2S)-N-(2,4-dimethoxyphenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxypropanamide
CID 40505996
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide
CID 7487211
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3,4,5-trimethoxy-N-(4-propan-2-ylphenyl)benzamide
CID 27532616
2-cyclohexyl-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 40506035
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methyl-N-(3-methylphenyl)propanamide
CID 27396519
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methoxyphenyl)-2-phenoxyacetamide
CID 3242490
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide
CID 8636018
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-phenylbenzamide
CID 40505638
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 7481424
3-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-ethoxyphenyl)benzamide
CID 43954723

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxy-N-(4-propan-2-ylphenyl)propanamide?
The IUPAC name of (2S)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxy-N-(4-propan-2-ylphenyl)propanamide (CID 7486967) is (2S)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxy-N-(4-propan-2-ylphenyl)propanamide.
What is the SMILES notation for (2S)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxy-N-(4-propan-2-ylphenyl)propanamide?
The canonical SMILES for (2S)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxy-N-(4-propan-2-ylphenyl)propanamide is CC(C)c1ccc(N(C(=O)[C@H](C)Oc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of (2S)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxy-N-(4-propan-2-ylphenyl)propanamide?
The InChIKey is FOEMJUWCYGOTSH-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-16(2)18-9-11-19(12-10-18)23(20-13-14-28(25,26)15-20)22(24)17(3)27-21-7-5-4-6-8-21/h4-14,16-17,20H,15H2,1-3H3/t17-,20+/m0/s1.
What are the key properties of (2S)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxy-N-(4-propan-2-ylphenyl)propanamide?
(2S)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxy-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 399.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxy-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 7486967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).