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

C22H25NO3S — CID 7486953

IUPACN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccc(N(C(=O)CCc2ccccc2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C22H25NO3S/c1-17(2)19-9-11-20(12-10-19)23(21-14-15-27(25,26)16-21)22(24)13-8-18-6-4-3-5-7-18/h3-7,9-12,14-15,17,21H,8,13,16H2,1-2H3/t21-/m0/s1
InChIKeyKQNKUURMVQTSLJ-NRFANRHFSA-N
MW383.51 g/mol
LogP4.09
Rot. Bonds6

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

N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 7486953) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide
PubChem CID7486953
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC NameN-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccc(N(C(=O)CCc2ccccc2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C22H25NO3S/c1-17(2)19-9-11-20(12-10-19)23(21-14-15-27(25,26)16-21)22(24)13-8-18-6-4-3-5-7-18/h3-7,9-12,14-15,17,21H,8,13,16H2,1-2H3/t21-/m0/s1
InChIKeyKQNKUURMVQTSLJ-NRFANRHFSA-N
XLogP4.09
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 40505774
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
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)acetamide
CID 7486940
2-cyclohexyl-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 40506035
(2S)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-phenoxy-N-(4-propan-2-ylphenyl)propanamide
CID 7486967
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylpentanamide
CID 40505612
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylpropanamide
CID 6619989
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2,6-difluoro-N-(4-propan-2-ylphenyl)benzamide
CID 40506086
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxy-N-(4-propan-2-ylphenyl)benzamide
CID 7487211
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-phenylacetamide
CID 8636018
N-(4-chlorophenyl)-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]pentanamide
CID 40505385

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide?
The IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide (CID 7486953) is N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide.
What is the SMILES notation for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide?
The canonical SMILES for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide is CC(C)c1ccc(N(C(=O)CCc2ccccc2)[C@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide?
The InChIKey is KQNKUURMVQTSLJ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-17(2)19-9-11-20(12-10-19)23(21-14-15-27(25,26)16-21)22(24)13-8-18-6-4-3-5-7-18/h3-7,9-12,14-15,17,21H,8,13,16H2,1-2H3/t21-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide?
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 383.51 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 7486953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).