3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]-4-isocyanothiophene-2-carboxamide

C17H14Cl2FN3O2S — CID 59250044

IUPAC3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]-4-isocyanothiophene-2-carboxamide
SMILES[C-]#[N+]c1c(N2CCOC(CF)C2)sc(C(N)=O)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2FN3O2S/c1-22-14-13(11-3-2-9(18)6-12(11)19)15(16(21)24)26-17(14)23-4-5-25-10(7-20)8-23/h2-3,6,10H,4-5,7-8H2,(H2,21,24)
InChIKeyFYVOVKKBKYULMD-UHFFFAOYSA-N
MW414.29 g/mol
LogP4.55
Rot. Bonds4

About 3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]-4-isocyanothiophene-2-carboxamide

3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]-4-isocyanothiophene-2-carboxamide (PubChem CID 59250044) has the molecular formula C17H14Cl2FN3O2S and a molecular weight of 414.29 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]-4-isocyanothiophene-2-carboxamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]-4-isocyanothiophene-2-carboxamide
PubChem CID59250044
Molecular FormulaC17H14Cl2FN3O2S
Molecular Weight414.29 g/mol
Exact Mass413.02
IUPAC Name3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]-4-isocyanothiophene-2-carboxamide
SMILES[C-]#[N+]c1c(N2CCOC(CF)C2)sc(C(N)=O)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2FN3O2S/c1-22-14-13(11-3-2-9(18)6-12(11)19)15(16(21)24)26-17(14)23-4-5-25-10(7-20)8-23/h2-3,6,10H,4-5,7-8H2,(H2,21,24)
InChIKeyFYVOVKKBKYULMD-UHFFFAOYSA-N
XLogP4.55
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 54.55
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]-4-isocyanothiophene-2-carboxamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]-4-isocyanothiophene-2-carboxamide (CID 59250044) is 3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]-4-isocyanothiophene-2-carboxamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]-4-isocyanothiophene-2-carboxamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]-4-isocyanothiophene-2-carboxamide is [C-]#[N+]c1c(N2CCOC(CF)C2)sc(C(N)=O)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]-4-isocyanothiophene-2-carboxamide?
The InChIKey is FYVOVKKBKYULMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN3O2S/c1-22-14-13(11-3-2-9(18)6-12(11)19)15(16(21)24)26-17(14)23-4-5-25-10(7-20)8-23/h2-3,6,10H,4-5,7-8H2,(H2,21,24).
What are the key properties of 3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]-4-isocyanothiophene-2-carboxamide?
3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]-4-isocyanothiophene-2-carboxamide has a molecular weight of 414.29 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-5-[2-(fluoromethyl)morpholin-4-yl]-4-isocyanothiophene-2-carboxamide is sourced from PubChem (CID 59250044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).