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

C21H17F2N3O2S — CID 88589353

IUPAC3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(N)=O)c1C(F)(F)c1ccc2ccccc2c1
InChIInChI=1S/C21H17F2N3O2S/c1-25-17-16(18(19(24)27)29-20(17)26-8-10-28-11-9-26)21(22,23)15-7-6-13-4-2-3-5-14(13)12-15/h2-7,12H,8-11H2,(H2,24,27)
InChIKeyABYAVJNXXJBYCG-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.53
Rot. Bonds4

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

3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide (PubChem CID 88589353) has the molecular formula C21H17F2N3O2S and a molecular weight of 413.45 g/mol. Its IUPAC name is 3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
PubChem CID88589353
Molecular FormulaC21H17F2N3O2S
Molecular Weight413.45 g/mol
Exact Mass413.10
IUPAC Name3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(N)=O)c1C(F)(F)c1ccc2ccccc2c1
InChIInChI=1S/C21H17F2N3O2S/c1-25-17-16(18(19(24)27)29-20(17)26-8-10-28-11-9-26)21(22,23)15-7-6-13-4-2-3-5-14(13)12-15/h2-7,12H,8-11H2,(H2,24,27)
InChIKeyABYAVJNXXJBYCG-UHFFFAOYSA-N
XLogP4.53
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide with MolForge

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

Launch Full Analysis

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-[Difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 88589354
3-[Fluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxylic acid
CID 88589374
4-[(4-Fluoronaphthalen-2-yl)methyl]-5-formyl-2-morpholin-4-ylthiophene-3-carbonitrile
CID 88589435
4-[4-[Difluoro(naphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
CID 157334711

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
The IUPAC name of 3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide (CID 88589353) is 3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
The canonical SMILES for 3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide is [C-]#[N+]c1c(N2CCOCC2)sc(C(N)=O)c1C(F)(F)c1ccc2ccccc2c1.
What is the InChIKey of 3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
The InChIKey is ABYAVJNXXJBYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2S/c1-25-17-16(18(19(24)27)29-20(17)26-8-10-28-11-9-26)21(22,23)15-7-6-13-4-2-3-5-14(13)12-15/h2-7,12H,8-11H2,(H2,24,27).
What are the key properties of 3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
3-[difluoro(naphthalen-2-yl)methyl]-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 4.53, 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-carboxamide is sourced from PubChem (CID 88589353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).