methyl 3,4-dibenzoyl-2-(2-methylsulfanylethyl)-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate

C28H29NO4S2 — CID 138377444

IUPACmethyl 3,4-dibenzoyl-2-(2-methylsulfanylethyl)-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(CCSC)NC(c2ccc(C)s2)C(C(=O)c2ccccc2)C1C(=O)c1ccccc1
InChIInChI=1S/C28H29NO4S2/c1-18-14-15-21(35-18)24-22(25(30)19-10-6-4-7-11-19)23(26(31)20-12-8-5-9-13-20)28(29-24,16-17-34-3)27(32)33-2/h4-15,22-24,29H,16-17H2,1-3H3
InChIKeyWYKQSDHCYIWCAW-UHFFFAOYSA-N
MW507.68 g/mol
LogP5.36
Rot. Bonds9

About methyl 3,4-dibenzoyl-2-(2-methylsulfanylethyl)-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate

methyl 3,4-dibenzoyl-2-(2-methylsulfanylethyl)-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate (PubChem CID 138377444) has the molecular formula C28H29NO4S2 and a molecular weight of 507.68 g/mol. Its IUPAC name is methyl 3,4-dibenzoyl-2-(2-methylsulfanylethyl)-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dibenzoyl-2-(2-methylsulfanylethyl)-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate
PubChem CID138377444
Molecular FormulaC28H29NO4S2
Molecular Weight507.68 g/mol
Exact Mass507.15
IUPAC Namemethyl 3,4-dibenzoyl-2-(2-methylsulfanylethyl)-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(CCSC)NC(c2ccc(C)s2)C(C(=O)c2ccccc2)C1C(=O)c1ccccc1
InChIInChI=1S/C28H29NO4S2/c1-18-14-15-21(35-18)24-22(25(30)19-10-6-4-7-11-19)23(26(31)20-12-8-5-9-13-20)28(29-24,16-17-34-3)27(32)33-2/h4-15,22-24,29H,16-17H2,1-3H3
InChIKeyWYKQSDHCYIWCAW-UHFFFAOYSA-N
XLogP5.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892327
methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 53312849
methyl (2S,3S,4S,5R)-4-(4-chlorobenzoyl)-3-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134959644
methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 24892328
methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 42601063
methyl (3R)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 73757655
methyl (3R)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 73758958
methyl (2R,3R,4R,5R)-3,4-bis(benzenesulfonyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate
CID 102310282
dimethyl (2R,3S,4S,5R)-4-benzamido-5-phenyl-3-thiophen-2-ylpyrrolidine-2,4-dicarboxylate
CID 134947773
methyl (1S,3R,3aS,5R,6aR)-5-benzyl-3,5-dimethyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydrocyclopenta[c]pyrrole-3-carboxylate
CID 134954028
Methyl (2r,4r,5s)-2-methyl-5-phenyl-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 137333566
(+/-)-Methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)-pyrrolidine-2-carboxylate
CID 138377382

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dibenzoyl-2-(2-methylsulfanylethyl)-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 3,4-dibenzoyl-2-(2-methylsulfanylethyl)-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate (CID 138377444) is methyl 3,4-dibenzoyl-2-(2-methylsulfanylethyl)-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 3,4-dibenzoyl-2-(2-methylsulfanylethyl)-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 3,4-dibenzoyl-2-(2-methylsulfanylethyl)-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate is COC(=O)C1(CCSC)NC(c2ccc(C)s2)C(C(=O)c2ccccc2)C1C(=O)c1ccccc1.
What is the InChIKey of methyl 3,4-dibenzoyl-2-(2-methylsulfanylethyl)-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate?
The InChIKey is WYKQSDHCYIWCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4S2/c1-18-14-15-21(35-18)24-22(25(30)19-10-6-4-7-11-19)23(26(31)20-12-8-5-9-13-20)28(29-24,16-17-34-3)27(32)33-2/h4-15,22-24,29H,16-17H2,1-3H3.
What are the key properties of methyl 3,4-dibenzoyl-2-(2-methylsulfanylethyl)-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate?
methyl 3,4-dibenzoyl-2-(2-methylsulfanylethyl)-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 507.68 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dibenzoyl-2-(2-methylsulfanylethyl)-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 138377444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).