(3R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide

C20H24N2O3S — CID 51968722

IUPAC(3R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(SCCNC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)cc1C
InChIInChI=1S/C20H24N2O3S/c1-14-5-6-18(10-15(14)2)26-9-7-21-20(24)16-11-19(23)22(12-16)13-17-4-3-8-25-17/h3-6,8,10,16H,7,9,11-13H2,1-2H3,(H,21,24)/t16-/m1/s1
InChIKeyUSHXDMMPEKUTLQ-MRXNPFEDSA-N
MW372.49 g/mol
LogP3.15
Rot. Bonds7

About (3R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide

(3R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 51968722) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is (3R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID51968722
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name(3R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(SCCNC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)cc1C
InChIInChI=1S/C20H24N2O3S/c1-14-5-6-18(10-15(14)2)26-9-7-21-20(24)16-11-19(23)22(12-16)13-17-4-3-8-25-17/h3-6,8,10,16H,7,9,11-13H2,1-2H3,(H,21,24)/t16-/m1/s1
InChIKeyUSHXDMMPEKUTLQ-MRXNPFEDSA-N
XLogP3.15
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(furan-2-ylmethyl)-N-[2-(4-methylphenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 43011936
1-(furan-2-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 47099759
1-(furan-2-ylmethyl)-5-oxo-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-3-carboxamide
CID 42881863
1-(furan-2-ylmethyl)-N-[4-(4-methylphenoxy)butyl]-5-oxopyrrolidine-3-carboxamide
CID 55751444
ethyl 4-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]butanoate
CID 78800071
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 51198575
1-benzyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4803608
N-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 42909280
N-[2-(4-chlorophenyl)ethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 4780242
1-(furan-2-ylmethyl)-N-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2998321
(3S)-1-(furan-2-ylmethyl)-N-[(2R)-2-hydroxy-2-methylbutyl]-5-oxopyrrolidine-3-carboxamide
CID 95783239
(3S)-N-(4-fluoro-2-methylphenyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 8864389

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide (CID 51968722) is (3R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(SCCNC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)cc1C.
What is the InChIKey of (3R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is USHXDMMPEKUTLQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-14-5-6-18(10-15(14)2)26-9-7-21-20(24)16-11-19(23)22(12-16)13-17-4-3-8-25-17/h3-6,8,10,16H,7,9,11-13H2,1-2H3,(H,21,24)/t16-/m1/s1.
What are the key properties of (3R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 372.49 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51968722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).