5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclobutanecarbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

C28H24ClNO6S — CID 23989660

IUPAC5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclobutanecarbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(c1cccs1)C1C(c2ccc(Cl)cc2)C(C(=O)O)N(C(=O)C2CCC2)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C28H24ClNO6S/c29-18-9-6-15(7-10-18)22-23(26(31)21-5-2-12-37-21)24(17-8-11-19-20(13-17)36-14-35-19)30(25(22)28(33)34)27(32)16-3-1-4-16/h2,5-13,16,22-25H,1,3-4,14H2,(H,33,34)
InChIKeyJMPSYPMAMMOUKH-UHFFFAOYSA-N
MW538.02 g/mol
LogP5.55
Rot. Bonds6

About 5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclobutanecarbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclobutanecarbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 23989660) has the molecular formula C28H24ClNO6S and a molecular weight of 538.02 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclobutanecarbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclobutanecarbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID23989660
Molecular FormulaC28H24ClNO6S
Molecular Weight538.02 g/mol
Exact Mass537.10
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclobutanecarbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(c1cccs1)C1C(c2ccc(Cl)cc2)C(C(=O)O)N(C(=O)C2CCC2)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C28H24ClNO6S/c29-18-9-6-15(7-10-18)22-23(26(31)21-5-2-12-37-21)24(17-8-11-19-20(13-17)36-14-35-19)30(25(22)28(33)34)27(32)16-3-1-4-16/h2,5-13,16,22-25H,1,3-4,14H2,(H,33,34)
InChIKeyJMPSYPMAMMOUKH-UHFFFAOYSA-N
XLogP5.55
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.02
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclobutanecarbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclobutanecarbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 23989660) is 5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclobutanecarbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclobutanecarbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclobutanecarbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is O=C(c1cccs1)C1C(c2ccc(Cl)cc2)C(C(=O)O)N(C(=O)C2CCC2)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclobutanecarbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JMPSYPMAMMOUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO6S/c29-18-9-6-15(7-10-18)22-23(26(31)21-5-2-12-37-21)24(17-8-11-19-20(13-17)36-14-35-19)30(25(22)28(33)34)27(32)16-3-1-4-16/h2,5-13,16,22-25H,1,3-4,14H2,(H,33,34).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclobutanecarbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclobutanecarbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 538.02 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-1-(cyclobutanecarbonyl)-4-(thiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23989660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).