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

C25H23NO4S — CID 138377382

IUPACmethyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1NC(c2ccc(C)s2)C(C(=O)c2ccccc2)C1C(=O)c1ccccc1
InChIInChI=1S/C25H23NO4S/c1-15-13-14-18(31-15)21-19(23(27)16-9-5-3-6-10-16)20(22(26-21)25(29)30-2)24(28)17-11-7-4-8-12-17/h3-14,19-22,26H,1-2H3
InChIKeyZWSUCDQBRZGPKH-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.24
Rot. Bonds6

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

methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate (PubChem CID 138377382) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate
PubChem CID138377382
Molecular FormulaC25H23NO4S
Molecular Weight433.53 g/mol
Exact Mass433.13
IUPAC Namemethyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1NC(c2ccc(C)s2)C(C(=O)c2ccccc2)C1C(=O)c1ccccc1
InChIInChI=1S/C25H23NO4S/c1-15-13-14-18(31-15)21-19(23(27)16-9-5-3-6-10-16)20(22(26-21)25(29)30-2)24(28)17-11-7-4-8-12-17/h3-14,19-22,26H,1-2H3
InChIKeyZWSUCDQBRZGPKH-UHFFFAOYSA-N
XLogP4.24
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate (CID 138377382) is methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate is COC(=O)C1NC(c2ccc(C)s2)C(C(=O)c2ccccc2)C1C(=O)c1ccccc1.
What is the InChIKey of methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate?
The InChIKey is ZWSUCDQBRZGPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S/c1-15-13-14-18(31-15)21-19(23(27)16-9-5-3-6-10-16)20(22(26-21)25(29)30-2)24(28)17-11-7-4-8-12-17/h3-14,19-22,26H,1-2H3.
What are the key properties of methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate?
methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dibenzoyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 138377382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).