6-[[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C25H24N2O5S — CID 22784567

IUPAC6-[[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1ccc(SCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H24N2O5S/c28-22(18-6-1-4-9-21(18)25(31)32)26-16-10-12-17(13-11-16)33-15-5-14-27-23(29)19-7-2-3-8-20(19)24(27)30/h1-4,7-8,10-13,18,21H,5-6,9,14-15H2,(H,26,28)(H,31,32)
InChIKeyWOGISSIEZAMNAV-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.07
Rot. Bonds8

About 6-[[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 22784567) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 6-[[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID22784567
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name6-[[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1ccc(SCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H24N2O5S/c28-22(18-6-1-4-9-21(18)25(31)32)26-16-10-12-17(13-11-16)33-15-5-14-27-23(29)19-7-2-3-8-20(19)24(27)30/h1-4,7-8,10-13,18,21H,5-6,9,14-15H2,(H,26,28)(H,31,32)
InChIKeyWOGISSIEZAMNAV-UHFFFAOYSA-N
XLogP4.07
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 22784567) is 6-[[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)Nc1ccc(SCCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 6-[[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WOGISSIEZAMNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c28-22(18-6-1-4-9-21(18)25(31)32)26-16-10-12-17(13-11-16)33-15-5-14-27-23(29)19-7-2-3-8-20(19)24(27)30/h1-4,7-8,10-13,18,21H,5-6,9,14-15H2,(H,26,28)(H,31,32).
What are the key properties of 6-[[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 464.54 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 22784567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).