3-[4-[2-[(2-ethylphenyl)carbamothioylamino]ethoxy]-3-naphthalen-2-ylphenyl]propanoic acid

C30H30N2O3S — CID 87890024

IUPAC3-[4-[2-[(2-ethylphenyl)carbamothioylamino]ethoxy]-3-naphthalen-2-ylphenyl]propanoic acid
SMILESCCc1ccccc1NC(=S)NCCOc1ccc(CCC(=O)O)cc1-c1ccc2ccccc2c1
InChIInChI=1S/C30H30N2O3S/c1-2-22-7-5-6-10-27(22)32-30(36)31-17-18-35-28-15-11-21(12-16-29(33)34)19-26(28)25-14-13-23-8-3-4-9-24(23)20-25/h3-11,13-15,19-20H,2,12,16-18H2,1H3,(H,33,34)(H2,31,32,36)
InChIKeyDGOKETCDIRLLNS-UHFFFAOYSA-N
MW498.65 g/mol
LogP6.45
Rot. Bonds10

About 3-[4-[2-[(2-ethylphenyl)carbamothioylamino]ethoxy]-3-naphthalen-2-ylphenyl]propanoic acid

3-[4-[2-[(2-ethylphenyl)carbamothioylamino]ethoxy]-3-naphthalen-2-ylphenyl]propanoic acid (PubChem CID 87890024) has the molecular formula C30H30N2O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is 3-[4-[2-[(2-ethylphenyl)carbamothioylamino]ethoxy]-3-naphthalen-2-ylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(2-ethylphenyl)carbamothioylamino]ethoxy]-3-naphthalen-2-ylphenyl]propanoic acid
PubChem CID87890024
Molecular FormulaC30H30N2O3S
Molecular Weight498.65 g/mol
Exact Mass498.20
IUPAC Name3-[4-[2-[(2-ethylphenyl)carbamothioylamino]ethoxy]-3-naphthalen-2-ylphenyl]propanoic acid
SMILESCCc1ccccc1NC(=S)NCCOc1ccc(CCC(=O)O)cc1-c1ccc2ccccc2c1
InChIInChI=1S/C30H30N2O3S/c1-2-22-7-5-6-10-27(22)32-30(36)31-17-18-35-28-15-11-21(12-16-29(33)34)19-26(28)25-14-13-23-8-3-4-9-24(23)20-25/h3-11,13-15,19-20H,2,12,16-18H2,1H3,(H,33,34)(H2,31,32,36)
InChIKeyDGOKETCDIRLLNS-UHFFFAOYSA-N
XLogP6.45
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2-ethylphenyl)carbamothioylamino]ethoxy]-3-naphthalen-2-ylphenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[(2-ethylphenyl)carbamothioylamino]ethoxy]-3-naphthalen-2-ylphenyl]propanoic acid (CID 87890024) is 3-[4-[2-[(2-ethylphenyl)carbamothioylamino]ethoxy]-3-naphthalen-2-ylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[(2-ethylphenyl)carbamothioylamino]ethoxy]-3-naphthalen-2-ylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[(2-ethylphenyl)carbamothioylamino]ethoxy]-3-naphthalen-2-ylphenyl]propanoic acid is CCc1ccccc1NC(=S)NCCOc1ccc(CCC(=O)O)cc1-c1ccc2ccccc2c1.
What is the InChIKey of 3-[4-[2-[(2-ethylphenyl)carbamothioylamino]ethoxy]-3-naphthalen-2-ylphenyl]propanoic acid?
The InChIKey is DGOKETCDIRLLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3S/c1-2-22-7-5-6-10-27(22)32-30(36)31-17-18-35-28-15-11-21(12-16-29(33)34)19-26(28)25-14-13-23-8-3-4-9-24(23)20-25/h3-11,13-15,19-20H,2,12,16-18H2,1H3,(H,33,34)(H2,31,32,36).
What are the key properties of 3-[4-[2-[(2-ethylphenyl)carbamothioylamino]ethoxy]-3-naphthalen-2-ylphenyl]propanoic acid?
3-[4-[2-[(2-ethylphenyl)carbamothioylamino]ethoxy]-3-naphthalen-2-ylphenyl]propanoic acid has a molecular weight of 498.65 g/mol, XLogP of 6.45, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2-ethylphenyl)carbamothioylamino]ethoxy]-3-naphthalen-2-ylphenyl]propanoic acid is sourced from PubChem (CID 87890024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).