1-[3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophen-2-yl]ethanone

C22H18F2N2O2S — CID 159340370

IUPAC1-[3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophen-2-yl]ethanone
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(C)=O)c1C(F)(F)c1ccc2ccccc2c1
InChIInChI=1S/C22H18F2N2O2S/c1-14(27)20-18(19(25-2)21(29-20)26-9-11-28-12-10-26)22(23,24)17-8-7-15-5-3-4-6-16(15)13-17/h3-8,13H,9-12H2,1H3
InChIKeyVAQGUCVYZZXIEC-UHFFFAOYSA-N
MW412.46 g/mol
LogP5.63
Rot. Bonds4

About 1-[3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophen-2-yl]ethanone

1-[3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophen-2-yl]ethanone (PubChem CID 159340370) has the molecular formula C22H18F2N2O2S and a molecular weight of 412.46 g/mol. Its IUPAC name is 1-[3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophen-2-yl]ethanone
PubChem CID159340370
Molecular FormulaC22H18F2N2O2S
Molecular Weight412.46 g/mol
Exact Mass412.11
IUPAC Name1-[3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophen-2-yl]ethanone
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(C)=O)c1C(F)(F)c1ccc2ccccc2c1
InChIInChI=1S/C22H18F2N2O2S/c1-14(27)20-18(19(25-2)21(29-20)26-9-11-28-12-10-26)22(23,24)17-8-7-15-5-3-4-6-16(15)13-17/h3-8,13H,9-12H2,1H3
InChIKeyVAQGUCVYZZXIEC-UHFFFAOYSA-N
XLogP5.63
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluorophenyl)-4-isocyano-N-methyl-5-morpholin-4-ylthiophene-2-carboxamide
CID 58022863
3-(4-Fluorophenyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
CID 58022890
4-Cyano-3-[difluoro(naphthalen-2-yl)methyl]-5-morpholin-4-ylthiophene-2-carboxamide
CID 68095840
4-[Fluoro(naphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
CID 88587736
4-[Difluoro(naphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
CID 88587771
4-[(6-Fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
CID 88587776
4-[1-(6-Fluoronaphthalen-2-yl)ethyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
CID 88587784
4-(3-Fluoro-1-naphthalen-2-ylpropyl)-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
CID 88587786
3-[(7-Fluoronaphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 88589343
3-[(1-Fluoronaphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 88589345
3-[(3-Fluoronaphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 88589347
3-[Difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
CID 88589353

Frequently Asked Questions

What is the IUPAC name of 1-[3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophen-2-yl]ethanone?
The IUPAC name of 1-[3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophen-2-yl]ethanone (CID 159340370) is 1-[3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophen-2-yl]ethanone is [C-]#[N+]c1c(N2CCOCC2)sc(C(C)=O)c1C(F)(F)c1ccc2ccccc2c1.
What is the InChIKey of 1-[3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophen-2-yl]ethanone?
The InChIKey is VAQGUCVYZZXIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O2S/c1-14(27)20-18(19(25-2)21(29-20)26-9-11-28-12-10-26)22(23,24)17-8-7-15-5-3-4-6-16(15)13-17/h3-8,13H,9-12H2,1H3.
What are the key properties of 1-[3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophen-2-yl]ethanone?
1-[3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophen-2-yl]ethanone has a molecular weight of 412.46 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophen-2-yl]ethanone is sourced from PubChem (CID 159340370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).