3-(4-chloro-2-iodophenyl)-4-cyano-N-[[4-(fluoromethyl)phenyl]methyl]-5-morpholin-4-ylthiophene-2-carboxamide

C24H20ClFIN3O2S — CID 70948391

IUPAC3-(4-chloro-2-iodophenyl)-4-cyano-N-[[4-(fluoromethyl)phenyl]methyl]-5-morpholin-4-ylthiophene-2-carboxamide
SMILESN#Cc1c(N2CCOCC2)sc(C(=O)NCc2ccc(CF)cc2)c1-c1ccc(Cl)cc1I
InChIInChI=1S/C24H20ClFIN3O2S/c25-17-5-6-18(20(27)11-17)21-19(13-28)24(30-7-9-32-10-8-30)33-22(21)23(31)29-14-16-3-1-15(12-26)2-4-16/h1-6,11H,7-10,12,14H2,(H,29,31)
InChIKeyFDZWIALQCGNTLT-UHFFFAOYSA-N
MW595.87 g/mol
LogP5.78
Rot. Bonds6

About 3-(4-chloro-2-iodophenyl)-4-cyano-N-[[4-(fluoromethyl)phenyl]methyl]-5-morpholin-4-ylthiophene-2-carboxamide

3-(4-chloro-2-iodophenyl)-4-cyano-N-[[4-(fluoromethyl)phenyl]methyl]-5-morpholin-4-ylthiophene-2-carboxamide (PubChem CID 70948391) has the molecular formula C24H20ClFIN3O2S and a molecular weight of 595.87 g/mol. Its IUPAC name is 3-(4-chloro-2-iodophenyl)-4-cyano-N-[[4-(fluoromethyl)phenyl]methyl]-5-morpholin-4-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-chloro-2-iodophenyl)-4-cyano-N-[[4-(fluoromethyl)phenyl]methyl]-5-morpholin-4-ylthiophene-2-carboxamide
PubChem CID70948391
Molecular FormulaC24H20ClFIN3O2S
Molecular Weight595.87 g/mol
Exact Mass595.00
IUPAC Name3-(4-chloro-2-iodophenyl)-4-cyano-N-[[4-(fluoromethyl)phenyl]methyl]-5-morpholin-4-ylthiophene-2-carboxamide
SMILESN#Cc1c(N2CCOCC2)sc(C(=O)NCc2ccc(CF)cc2)c1-c1ccc(Cl)cc1I
InChIInChI=1S/C24H20ClFIN3O2S/c25-17-5-6-18(20(27)11-17)21-19(13-28)24(30-7-9-32-10-8-30)33-22(21)23(31)29-14-16-3-1-15(12-26)2-4-16/h1-6,11H,7-10,12,14H2,(H,29,31)
InChIKeyFDZWIALQCGNTLT-UHFFFAOYSA-N
XLogP5.78
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.87
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-iodophenyl)-4-cyano-N-[[4-(fluoromethyl)phenyl]methyl]-5-morpholin-4-ylthiophene-2-carboxamide?
The IUPAC name of 3-(4-chloro-2-iodophenyl)-4-cyano-N-[[4-(fluoromethyl)phenyl]methyl]-5-morpholin-4-ylthiophene-2-carboxamide (CID 70948391) is 3-(4-chloro-2-iodophenyl)-4-cyano-N-[[4-(fluoromethyl)phenyl]methyl]-5-morpholin-4-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-(4-chloro-2-iodophenyl)-4-cyano-N-[[4-(fluoromethyl)phenyl]methyl]-5-morpholin-4-ylthiophene-2-carboxamide?
The canonical SMILES for 3-(4-chloro-2-iodophenyl)-4-cyano-N-[[4-(fluoromethyl)phenyl]methyl]-5-morpholin-4-ylthiophene-2-carboxamide is N#Cc1c(N2CCOCC2)sc(C(=O)NCc2ccc(CF)cc2)c1-c1ccc(Cl)cc1I.
What is the InChIKey of 3-(4-chloro-2-iodophenyl)-4-cyano-N-[[4-(fluoromethyl)phenyl]methyl]-5-morpholin-4-ylthiophene-2-carboxamide?
The InChIKey is FDZWIALQCGNTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFIN3O2S/c25-17-5-6-18(20(27)11-17)21-19(13-28)24(30-7-9-32-10-8-30)33-22(21)23(31)29-14-16-3-1-15(12-26)2-4-16/h1-6,11H,7-10,12,14H2,(H,29,31).
What are the key properties of 3-(4-chloro-2-iodophenyl)-4-cyano-N-[[4-(fluoromethyl)phenyl]methyl]-5-morpholin-4-ylthiophene-2-carboxamide?
3-(4-chloro-2-iodophenyl)-4-cyano-N-[[4-(fluoromethyl)phenyl]methyl]-5-morpholin-4-ylthiophene-2-carboxamide has a molecular weight of 595.87 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-iodophenyl)-4-cyano-N-[[4-(fluoromethyl)phenyl]methyl]-5-morpholin-4-ylthiophene-2-carboxamide is sourced from PubChem (CID 70948391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).