N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide

C20H21NO4S — CID 40505774

IUPACN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
SMILESCOc1ccc(N(C(=O)CCc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C20H21NO4S/c1-25-19-10-8-17(9-11-19)21(18-13-14-26(23,24)15-18)20(22)12-7-16-5-3-2-4-6-16/h2-6,8-11,13-14,18H,7,12,15H2,1H3/t18-/m1/s1
InChIKeyBWWKNDIAFSVGLN-GOSISDBHSA-N
MW371.46 g/mol
LogP2.97
Rot. Bonds6

About N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide

N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide (PubChem CID 40505774) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
PubChem CID40505774
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC NameN-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
SMILESCOc1ccc(N(C(=O)CCc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C20H21NO4S/c1-25-19-10-8-17(9-11-19)21(18-13-14-26(23,24)15-18)20(22)12-7-16-5-3-2-4-6-16/h2-6,8-11,13-14,18H,7,12,15H2,1H3/t18-/m1/s1
InChIKeyBWWKNDIAFSVGLN-GOSISDBHSA-N
XLogP2.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-methoxyphenyl)-2-phenoxyacetamide
CID 3242490
N-(2,4-dimethoxyphenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylpropanamide
CID 7486837
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N,2-bis(4-methoxyphenyl)acetamide
CID 40642870
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N,2-bis(4-methoxyphenyl)acetamide
CID 20881985
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-2-(3-methylphenyl)acetamide
CID 51400340
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-2-(3-methylphenyl)acetamide
CID 51400339
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 7481424
2-chloro-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)benzamide
CID 7481433
2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methoxyphenyl)acetamide
CID 16798429
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-ethoxyphenyl)benzamide
CID 2222051
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-phenylpropanamide
CID 6619989

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide?
The IUPAC name of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide (CID 40505774) is N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide.
What is the SMILES notation for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide?
The canonical SMILES for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide is COc1ccc(N(C(=O)CCc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide?
The InChIKey is BWWKNDIAFSVGLN-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-25-19-10-8-17(9-11-19)21(18-13-14-26(23,24)15-18)20(22)12-7-16-5-3-2-4-6-16/h2-6,8-11,13-14,18H,7,12,15H2,1H3/t18-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide?
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide has a molecular weight of 371.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide is sourced from PubChem (CID 40505774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).