4-(5-chlorothiophene-2-carbonyl)-5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-methyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid

C31H26ClFN2O5S — CID 23828013

IUPAC4-(5-chlorothiophene-2-carbonyl)-5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-methyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C2C(C(=O)c3ccc(Cl)s3)C(c3ccc(F)cc3)N(C(=O)Nc3ccccc3)C2(C)C(=O)O)c1
InChIInChI=1S/C31H26ClFN2O5S/c1-31(29(37)38)26(19-7-6-10-22(17-19)40-2)25(28(36)23-15-16-24(32)41-23)27(18-11-13-20(33)14-12-18)35(31)30(39)34-21-8-4-3-5-9-21/h3-17,25-27H,1-2H3,(H,34,39)(H,37,38)
InChIKeyAIXWWNMQUJWKJT-UHFFFAOYSA-N
MW593.08 g/mol
LogP7.26
Rot. Bonds7

About 4-(5-chlorothiophene-2-carbonyl)-5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-methyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid

4-(5-chlorothiophene-2-carbonyl)-5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-methyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 23828013) has the molecular formula C31H26ClFN2O5S and a molecular weight of 593.08 g/mol. Its IUPAC name is 4-(5-chlorothiophene-2-carbonyl)-5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-methyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(5-chlorothiophene-2-carbonyl)-5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-methyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID23828013
Molecular FormulaC31H26ClFN2O5S
Molecular Weight593.08 g/mol
Exact Mass592.12
IUPAC Name4-(5-chlorothiophene-2-carbonyl)-5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-methyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C2C(C(=O)c3ccc(Cl)s3)C(c3ccc(F)cc3)N(C(=O)Nc3ccccc3)C2(C)C(=O)O)c1
InChIInChI=1S/C31H26ClFN2O5S/c1-31(29(37)38)26(19-7-6-10-22(17-19)40-2)25(28(36)23-15-16-24(32)41-23)27(18-11-13-20(33)14-12-18)35(31)30(39)34-21-8-4-3-5-9-21/h3-17,25-27H,1-2H3,(H,34,39)(H,37,38)
InChIKeyAIXWWNMQUJWKJT-UHFFFAOYSA-N
XLogP7.26
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.08
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophene-2-carbonyl)-5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-methyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(5-chlorothiophene-2-carbonyl)-5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-methyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 23828013) is 4-(5-chlorothiophene-2-carbonyl)-5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-methyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(5-chlorothiophene-2-carbonyl)-5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-methyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(5-chlorothiophene-2-carbonyl)-5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-methyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid is COc1cccc(C2C(C(=O)c3ccc(Cl)s3)C(c3ccc(F)cc3)N(C(=O)Nc3ccccc3)C2(C)C(=O)O)c1.
What is the InChIKey of 4-(5-chlorothiophene-2-carbonyl)-5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-methyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is AIXWWNMQUJWKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN2O5S/c1-31(29(37)38)26(19-7-6-10-22(17-19)40-2)25(28(36)23-15-16-24(32)41-23)27(18-11-13-20(33)14-12-18)35(31)30(39)34-21-8-4-3-5-9-21/h3-17,25-27H,1-2H3,(H,34,39)(H,37,38).
What are the key properties of 4-(5-chlorothiophene-2-carbonyl)-5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-methyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid?
4-(5-chlorothiophene-2-carbonyl)-5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-methyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 593.08 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophene-2-carbonyl)-5-(4-fluorophenyl)-3-(3-methoxyphenyl)-2-methyl-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23828013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).