3-[(7-fluoronaphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid

C21H17FN2O3S — CID 88589343

IUPAC3-[(7-fluoronaphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(=O)O)c1Cc1ccc2ccc(F)cc2c1
InChIInChI=1S/C21H17FN2O3S/c1-23-18-17(11-13-2-3-14-4-5-16(22)12-15(14)10-13)19(21(25)26)28-20(18)24-6-8-27-9-7-24/h2-5,10,12H,6-9,11H2,(H,25,26)
InChIKeyPYDMTAWDGYIQAU-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.72
Rot. Bonds4

About 3-[(7-fluoronaphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid

3-[(7-fluoronaphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid (PubChem CID 88589343) has the molecular formula C21H17FN2O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is 3-[(7-fluoronaphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(7-fluoronaphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid
PubChem CID88589343
Molecular FormulaC21H17FN2O3S
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC Name3-[(7-fluoronaphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(=O)O)c1Cc1ccc2ccc(F)cc2c1
InChIInChI=1S/C21H17FN2O3S/c1-23-18-17(11-13-2-3-14-4-5-16(22)12-15(14)10-13)19(21(25)26)28-20(18)24-6-8-27-9-7-24/h2-5,10,12H,6-9,11H2,(H,25,26)
InChIKeyPYDMTAWDGYIQAU-UHFFFAOYSA-N
XLogP4.72
TPSA54.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[(7-fluoronaphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(7-fluoronaphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(7-fluoronaphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid (CID 88589343) is 3-[(7-fluoronaphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(7-fluoronaphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(7-fluoronaphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid is [C-]#[N+]c1c(N2CCOCC2)sc(C(=O)O)c1Cc1ccc2ccc(F)cc2c1.
What is the InChIKey of 3-[(7-fluoronaphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid?
The InChIKey is PYDMTAWDGYIQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S/c1-23-18-17(11-13-2-3-14-4-5-16(22)12-15(14)10-13)19(21(25)26)28-20(18)24-6-8-27-9-7-24/h2-5,10,12H,6-9,11H2,(H,25,26).
What are the key properties of 3-[(7-fluoronaphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid?
3-[(7-fluoronaphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-fluoronaphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 88589343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).