1-(4-methoxyphenyl)-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxamide

C21H25N3O5S3 — CID 50829196

IUPAC1-(4-methoxyphenyl)-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)Nc3cc(S(=O)(=O)N4CCSCC4)sc3C)CC2=O)cc1
InChIInChI=1S/C21H25N3O5S3/c1-14-18(12-20(31-14)32(27,28)23-7-9-30-10-8-23)22-21(26)15-11-19(25)24(13-15)16-3-5-17(29-2)6-4-16/h3-6,12,15H,7-11,13H2,1-2H3,(H,22,26)
InChIKeyWCTJDKZUZUVFSY-UHFFFAOYSA-N
MW495.65 g/mol
LogP2.79
Rot. Bonds6

About 1-(4-methoxyphenyl)-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxamide

1-(4-methoxyphenyl)-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 50829196) has the molecular formula C21H25N3O5S3 and a molecular weight of 495.65 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID50829196
Molecular FormulaC21H25N3O5S3
Molecular Weight495.65 g/mol
Exact Mass495.10
IUPAC Name1-(4-methoxyphenyl)-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)Nc3cc(S(=O)(=O)N4CCSCC4)sc3C)CC2=O)cc1
InChIInChI=1S/C21H25N3O5S3/c1-14-18(12-20(31-14)32(27,28)23-7-9-30-10-8-23)22-21(26)15-11-19(25)24(13-15)16-3-5-17(29-2)6-4-16/h3-6,12,15H,7-11,13H2,1-2H3,(H,22,26)
InChIKeyWCTJDKZUZUVFSY-UHFFFAOYSA-N
XLogP2.79
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methoxyphenyl)-5-oxo-N-(2-thiomorpholin-4-yl-3-pyridinyl)pyrrolidine-3-carboxamide
CID 47088346
(3R)-1-(4-methoxyphenyl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 40963809
N-(2,5-dibromophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55611400
(3R)-N,1-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704239
(3S)-N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7033758
(3S)-N-(4,6-dimethylpyrimidin-2-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 94843087
(3R)-N-(3-chloro-4-methylphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7316360
N-(4-bromo-2-methylphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3576212
1-(4-methoxyphenyl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 2926954
(3S)-N-(4-bromo-2-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1260449
(3R)-1-(4-methoxyphenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 974529
N-(2,5-dimethoxyphenyl)-1-[4-(dimethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113189679

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxamide (CID 50829196) is 1-(4-methoxyphenyl)-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)Nc3cc(S(=O)(=O)N4CCSCC4)sc3C)CC2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WCTJDKZUZUVFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S3/c1-14-18(12-20(31-14)32(27,28)23-7-9-30-10-8-23)22-21(26)15-11-19(25)24(13-15)16-3-5-17(29-2)6-4-16/h3-6,12,15H,7-11,13H2,1-2H3,(H,22,26).
What are the key properties of 1-(4-methoxyphenyl)-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxamide?
1-(4-methoxyphenyl)-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 495.65 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-(2-methyl-5-thiomorpholin-4-ylsulfonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 50829196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).