3-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide

C18H16Cl2FN3O2S — CID 58022869

IUPAC3-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(=O)NCCF)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2FN3O2S/c1-22-15-14(12-3-2-11(19)10-13(12)20)16(17(25)23-5-4-21)27-18(15)24-6-8-26-9-7-24/h2-3,10H,4-9H2,(H,23,25)
InChIKeyVMJNSUBXCPNWJN-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.81
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide

3-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide (PubChem CID 58022869) has the molecular formula C18H16Cl2FN3O2S and a molecular weight of 428.32 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
PubChem CID58022869
Molecular FormulaC18H16Cl2FN3O2S
Molecular Weight428.32 g/mol
Exact Mass427.03
IUPAC Name3-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide
SMILES[C-]#[N+]c1c(N2CCOCC2)sc(C(=O)NCCF)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2FN3O2S/c1-22-15-14(12-3-2-11(19)10-13(12)20)16(17(25)23-5-4-21)27-18(15)24-6-8-26-9-7-24/h2-3,10H,4-9H2,(H,23,25)
InChIKeyVMJNSUBXCPNWJN-UHFFFAOYSA-N
XLogP4.81
TPSA45.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.81
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)-N-(2-fluoroethyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide (CID 58022869) is 3-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide is [C-]#[N+]c1c(N2CCOCC2)sc(C(=O)NCCF)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
The InChIKey is VMJNSUBXCPNWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FN3O2S/c1-22-15-14(12-3-2-11(19)10-13(12)20)16(17(25)23-5-4-21)27-18(15)24-6-8-26-9-7-24/h2-3,10H,4-9H2,(H,23,25).
What are the key properties of 3-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide?
3-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide has a molecular weight of 428.32 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-N-(2-fluoroethyl)-4-isocyano-5-morpholin-4-ylthiophene-2-carboxamide is sourced from PubChem (CID 58022869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).