(3S,4S)-4-(5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide

C20H22N2O5S2 — CID 134411995

IUPAC(3S,4S)-4-(5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2csc3c2CCOC3)[C@@H](C(=O)Nc2ccccc2S(C)(=O)=O)C1=O
InChIInChI=1S/C20H22N2O5S2/c1-22-9-13(14-11-28-16-10-27-8-7-12(14)16)18(20(22)24)19(23)21-15-5-3-4-6-17(15)29(2,25)26/h3-6,11,13,18H,7-10H2,1-2H3,(H,21,23)/t13-,18+/m1/s1
InChIKeyWLORHAGAGMORSI-ACJLOTCBSA-N
MW434.54 g/mol
LogP2.03
Rot. Bonds4

About (3S,4S)-4-(5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide

(3S,4S)-4-(5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 134411995) has the molecular formula C20H22N2O5S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is (3S,4S)-4-(5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID134411995
Molecular FormulaC20H22N2O5S2
Molecular Weight434.54 g/mol
Exact Mass434.10
IUPAC Name(3S,4S)-4-(5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2csc3c2CCOC3)[C@@H](C(=O)Nc2ccccc2S(C)(=O)=O)C1=O
InChIInChI=1S/C20H22N2O5S2/c1-22-9-13(14-11-28-16-10-27-8-7-12(14)16)18(20(22)24)19(23)21-15-5-3-4-6-17(15)29(2,25)26/h3-6,11,13,18H,7-10H2,1-2H3,(H,21,23)/t13-,18+/m1/s1
InChIKeyWLORHAGAGMORSI-ACJLOTCBSA-N
XLogP2.03
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-(3,5-difluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134411677
(3S,4S)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxo-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 134416093
(3S,4S)-4-(3-cyano-4-fluorophenyl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134412638
(3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134411795
(3S,4S)-4-(6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-3-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134412230
(3S,4S)-N-(3-chloro-2-methylsulfonylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412502
4-amino-N-(2-methylsulfonylphenyl)oxolane-3-carboxamide
CID 66239441
[2-(2-methylsulfonylanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987624
(3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134415963
[2-fluoro-5-[4-[(2-fluorophenyl)carbamoyl]-1-methyl-5-oxopyrrolidin-3-yl]phenyl]thallium
CID 163597452
(3R,4R)-N-(3-bromo-2-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412466
(3S,4R)-4-(5-chloro-2-methyl-1,5-dihydropyrazol-3-yl)-N-(2-chlorothiophen-3-yl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 154617893

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide (CID 134411995) is (3S,4S)-4-(5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide is CN1C[C@H](c2csc3c2CCOC3)[C@@H](C(=O)Nc2ccccc2S(C)(=O)=O)C1=O.
What is the InChIKey of (3S,4S)-4-(5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is WLORHAGAGMORSI-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H22N2O5S2/c1-22-9-13(14-11-28-16-10-27-8-7-12(14)16)18(20(22)24)19(23)21-15-5-3-4-6-17(15)29(2,25)26/h3-6,11,13,18H,7-10H2,1-2H3,(H,21,23)/t13-,18+/m1/s1.
What are the key properties of (3S,4S)-4-(5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide?
(3S,4S)-4-(5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 434.54 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134411995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).