(2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid

C23H19F6NO4S — CID 59990451

About (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 59990451) has the molecular formula C23H19F6NO4S and a molecular weight of 519.46 g/mol. Its IUPAC name is (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 59990451
• Molecular Formula: C23H19F6NO4S
• Molecular Weight: 519.46 g/mol
• Exact Mass: 519.09
• IUPAC Name: (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC[C@H]2C(=O)O)c(C(F)(F)F)c1C(F)(F)F
• InChI: InChI=1S/C23H19F6NO4S/c1-34-15-6-2-3-7-16(15)35-17-10-8-13(19(22(24,25)26)20(17)23(27,28)29)9-11-18(31)30-12-4-5-14(30)21(32)33/h2-3,6-11,14H,4-5,12H2,1H3,(H,32,33)/b11-9+/t14-/m0/s1
• InChIKey: HNLSCVUAZPPGNZ-MARXPDLDSA-N
• XLogP: 5.97
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.46
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid (CID 59990451) is (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid is COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC[C@H]2C(=O)O)c(C(F)(F)F)c1C(F)(F)F.

What is the InChIKey of (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is HNLSCVUAZPPGNZ-MARXPDLDSA-N. The full InChI is InChI=1S/C23H19F6NO4S/c1-34-15-6-2-3-7-16(15)35-17-10-8-13(19(22(24,25)26)20(17)23(27,28)29)9-11-18(31)30-12-4-5-14(30)21(32)33/h2-3,6-11,14H,4-5,12H2,1H3,(H,32,33)/b11-9+/t14-/m0/s1.

What are the key properties of (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 519.46 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(E)-3-[4-(2-methoxyphenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59990451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).