methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-yl-2-thiophen-3-ylpyrrolidine-3-carboxylate

C20H23NO3S2 — CID 101433441

IUPACmethyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-yl-2-thiophen-3-ylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N(C(C)C)[C@@H]1c1ccsc1
InChIInChI=1S/C20H23NO3S2/c1-13(2)21-17(22)11-20(19(23)24-4,18(21)15-9-10-25-12-15)26-16-7-5-14(3)6-8-16/h5-10,12-13,18H,11H2,1-4H3/t18-,20-/m1/s1
InChIKeyZXNOVEHPLGIENI-UYAOXDASSA-N
MW389.54 g/mol
LogP4.44
Rot. Bonds5

About methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-yl-2-thiophen-3-ylpyrrolidine-3-carboxylate

methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-yl-2-thiophen-3-ylpyrrolidine-3-carboxylate (PubChem CID 101433441) has the molecular formula C20H23NO3S2 and a molecular weight of 389.54 g/mol. Its IUPAC name is methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-yl-2-thiophen-3-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-yl-2-thiophen-3-ylpyrrolidine-3-carboxylate
PubChem CID101433441
Molecular FormulaC20H23NO3S2
Molecular Weight389.54 g/mol
Exact Mass389.11
IUPAC Namemethyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-yl-2-thiophen-3-ylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N(C(C)C)[C@@H]1c1ccsc1
InChIInChI=1S/C20H23NO3S2/c1-13(2)21-17(22)11-20(19(23)24-4,18(21)15-9-10-25-12-15)26-16-7-5-14(3)6-8-16/h5-10,12-13,18H,11H2,1-4H3/t18-,20-/m1/s1
InChIKeyZXNOVEHPLGIENI-UYAOXDASSA-N
XLogP4.44
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-yl-2-thiophen-3-ylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-yl-2-thiophen-3-ylpyrrolidine-3-carboxylate (CID 101433441) is methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-yl-2-thiophen-3-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-yl-2-thiophen-3-ylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-yl-2-thiophen-3-ylpyrrolidine-3-carboxylate is COC(=O)[C@@]1(Sc2ccc(C)cc2)CC(=O)N(C(C)C)[C@@H]1c1ccsc1.
What is the InChIKey of methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-yl-2-thiophen-3-ylpyrrolidine-3-carboxylate?
The InChIKey is ZXNOVEHPLGIENI-UYAOXDASSA-N. The full InChI is InChI=1S/C20H23NO3S2/c1-13(2)21-17(22)11-20(19(23)24-4,18(21)15-9-10-25-12-15)26-16-7-5-14(3)6-8-16/h5-10,12-13,18H,11H2,1-4H3/t18-,20-/m1/s1.
What are the key properties of methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-yl-2-thiophen-3-ylpyrrolidine-3-carboxylate?
methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-yl-2-thiophen-3-ylpyrrolidine-3-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-yl-2-thiophen-3-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 101433441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).