N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-cyanothiophene-2-carboxamide

C18H15ClFN3O3S — CID 155264616

IUPACN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-cyanothiophene-2-carboxamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)c1ccc(C#N)s1
InChIInChI=1S/C18H15ClFN3O3S/c1-11(23-18(25)16-5-3-13(9-21)27-16)6-7-22-17(24)10-26-12-2-4-14(19)15(20)8-12/h2-5,8H,1,6-7,10H2,(H,22,24)(H,23,25)
InChIKeyFEYJOJORISRJGD-UHFFFAOYSA-N
MW407.85 g/mol
LogP3.24
Rot. Bonds8

About N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-cyanothiophene-2-carboxamide

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-cyanothiophene-2-carboxamide (PubChem CID 155264616) has the molecular formula C18H15ClFN3O3S and a molecular weight of 407.85 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-cyanothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-cyanothiophene-2-carboxamide
PubChem CID155264616
Molecular FormulaC18H15ClFN3O3S
Molecular Weight407.85 g/mol
Exact Mass407.05
IUPAC NameN-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-cyanothiophene-2-carboxamide
SMILESC=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)c1ccc(C#N)s1
InChIInChI=1S/C18H15ClFN3O3S/c1-11(23-18(25)16-5-3-13(9-21)27-16)6-7-22-17(24)10-26-12-2-4-14(19)15(20)8-12/h2-5,8H,1,6-7,10H2,(H,22,24)(H,23,25)
InChIKeyFEYJOJORISRJGD-UHFFFAOYSA-N
XLogP3.24
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-fluorobenzamide
CID 155264716
2-acetamido-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]thiophene-3-carboxamide
CID 155264630
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-2-phenylacetamide
CID 138632411
(E)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 138632707
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-(hydrazinylmethyl)benzamide
CID 155265235
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-(trifluoromethyl)-1,2-oxazole-5-carboxamide
CID 155264848
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-methoxypyridine-2-carboxamide
CID 155264549
N-[3-[[2-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yloxysulfanyl)acetyl]amino]but-3-enyl]-2-(4-chloro-3-fluorophenoxy)acetamide
CID 170002997
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-5-carboxamide
CID 155264572
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-1,3-benzoxazole-2-carboxamide
CID 155264613
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-[(E)-2-cyclopropylethenyl]pyridine-2-carboxamide
CID 155264545
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-oxobutyl]acetamide
CID 138632283

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-cyanothiophene-2-carboxamide?
The IUPAC name of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-cyanothiophene-2-carboxamide (CID 155264616) is N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-cyanothiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-cyanothiophene-2-carboxamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-cyanothiophene-2-carboxamide is C=C(CCNC(=O)COc1ccc(Cl)c(F)c1)NC(=O)c1ccc(C#N)s1.
What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-cyanothiophene-2-carboxamide?
The InChIKey is FEYJOJORISRJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O3S/c1-11(23-18(25)16-5-3-13(9-21)27-16)6-7-22-17(24)10-26-12-2-4-14(19)15(20)8-12/h2-5,8H,1,6-7,10H2,(H,22,24)(H,23,25).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-cyanothiophene-2-carboxamide?
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-cyanothiophene-2-carboxamide has a molecular weight of 407.85 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-cyanothiophene-2-carboxamide is sourced from PubChem (CID 155264616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).