3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

C24H22ClNO5S2 — CID 23791597

IUPAC3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCOCC(=O)N1C(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C1c1sccc1C
InChIInChI=1S/C24H22ClNO5S2/c1-13-9-11-33-23(13)20-19(22(28)16-4-3-10-32-16)18(14-5-7-15(25)8-6-14)21(24(29)30)26(20)17(27)12-31-2/h3-11,18-21H,12H2,1-2H3,(H,29,30)
InChIKeyQCGMXXLVZVFLHX-UHFFFAOYSA-N
MW504.03 g/mol
LogP5.04
Rot. Bonds7

About 3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 23791597) has the molecular formula C24H22ClNO5S2 and a molecular weight of 504.03 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID23791597
Molecular FormulaC24H22ClNO5S2
Molecular Weight504.03 g/mol
Exact Mass503.06
IUPAC Name3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCOCC(=O)N1C(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C1c1sccc1C
InChIInChI=1S/C24H22ClNO5S2/c1-13-9-11-33-23(13)20-19(22(28)16-4-3-10-32-16)18(14-5-7-15(25)8-6-14)21(24(29)30)26(20)17(27)12-31-2/h3-11,18-21H,12H2,1-2H3,(H,29,30)
InChIKeyQCGMXXLVZVFLHX-UHFFFAOYSA-N
XLogP5.04
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 23791597) is 3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is COCC(=O)N1C(C(=O)O)C(c2ccc(Cl)cc2)C(C(=O)c2cccs2)C1c1sccc1C.
What is the InChIKey of 3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QCGMXXLVZVFLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO5S2/c1-13-9-11-33-23(13)20-19(22(28)16-4-3-10-32-16)18(14-5-7-15(25)8-6-14)21(24(29)30)26(20)17(27)12-31-2/h3-11,18-21H,12H2,1-2H3,(H,29,30).
What are the key properties of 3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 504.03 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(2-methoxyacetyl)-5-(3-methylthiophen-2-yl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23791597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).