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

C21H16F2N2O3S — CID 88589354

IUPAC3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(=O)O)c1C(F)(F)c1ccc2ccccc2c1
InChIInChI=1S/C21H16F2N2O3S/c1-24-17-16(18(20(26)27)29-19(17)25-8-10-28-11-9-25)21(22,23)15-7-6-13-4-2-3-5-14(13)12-15/h2-7,12H,8-11H2,(H,26,27)
InChIKeyAQYJSTKEICZWAD-UHFFFAOYSA-N
MW414.43 g/mol
LogP5.13
Rot. Bonds4

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

3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid (PubChem CID 88589354) has the molecular formula C21H16F2N2O3S and a molecular weight of 414.43 g/mol. Its IUPAC name is 3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid
PubChem CID88589354
Molecular FormulaC21H16F2N2O3S
Molecular Weight414.43 g/mol
Exact Mass414.08
IUPAC Name3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(=O)O)c1C(F)(F)c1ccc2ccccc2c1
InChIInChI=1S/C21H16F2N2O3S/c1-24-17-16(18(20(26)27)29-19(17)25-8-10-28-11-9-25)21(22,23)15-7-6-13-4-2-3-5-14(13)12-15/h2-7,12H,8-11H2,(H,26,27)
InChIKeyAQYJSTKEICZWAD-UHFFFAOYSA-N
XLogP5.13
TPSA54.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Cyano-5-morpholin-4-yl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 44155123
4-Cyano-5-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 44155445
3-(2-Fluorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 58022823
4-Isocyano-5-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 58022856
3-(4-Fluorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 58022886
4-Isocyano-5-morpholin-4-yl-3-[4-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 58022892
4-Cyano-3-[(3-fluoronaphthalen-2-yl)methyl]-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68095544
4-Cyano-3-[(7-fluoronaphthalen-2-yl)methyl]-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68095661
4-Cyano-3-[(1-fluoronaphthalen-2-yl)methyl]-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68095662
4-Cyano-3-[(5-fluoronaphthalen-2-yl)methyl]-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68095701
4-Cyano-3-[fluoro(naphthalen-2-yl)methyl]-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68095810
4-Cyano-3-(3-fluoro-1-naphthalen-2-ylpropyl)-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 68095815

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid?
The IUPAC name of 3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid (CID 88589354) is 3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid is [C-]#[N+]c1c(N2CCOCC2)sc(C(=O)O)c1C(F)(F)c1ccc2ccccc2c1.
What is the InChIKey of 3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid?
The InChIKey is AQYJSTKEICZWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O3S/c1-24-17-16(18(20(26)27)29-19(17)25-8-10-28-11-9-25)21(22,23)15-7-6-13-4-2-3-5-14(13)12-15/h2-7,12H,8-11H2,(H,26,27).
What are the key properties of 3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid?
3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid has a molecular weight of 414.43 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 88589354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).