N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide

C21H18ClF2NO3S — CID 19495311

IUPACN-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide
SMILESCc1cccc(OCc2csc(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)c2)c1C
InChIInChI=1S/C21H18ClF2NO3S/c1-12-4-3-5-17(13(12)2)27-10-14-8-19(29-11-14)20(26)25-15-6-7-18(16(22)9-15)28-21(23)24/h3-9,11,21H,10H2,1-2H3,(H,25,26)
InChIKeyMBJNCHPUTUMZOE-UHFFFAOYSA-N
MW437.90 g/mol
LogP6.45
Rot. Bonds7

About N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide

N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19495311) has the molecular formula C21H18ClF2NO3S and a molecular weight of 437.90 g/mol. Its IUPAC name is N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide
PubChem CID19495311
Molecular FormulaC21H18ClF2NO3S
Molecular Weight437.90 g/mol
Exact Mass437.07
IUPAC NameN-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide
SMILESCc1cccc(OCc2csc(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)c2)c1C
InChIInChI=1S/C21H18ClF2NO3S/c1-12-4-3-5-17(13(12)2)27-10-14-8-19(29-11-14)20(26)25-15-6-7-18(16(22)9-15)28-21(23)24/h3-9,11,21H,10H2,1-2H3,(H,25,26)
InChIKeyMBJNCHPUTUMZOE-UHFFFAOYSA-N
XLogP6.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.90
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471677
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19483618
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19493011
4-[(2,3-dimethylphenoxy)methyl]-N-phenylthiophene-2-carboxamide
CID 19495261
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carboxamide
CID 19486504
N-(3-chloro-4-methoxyphenyl)-4-[(2-chlorophenoxy)methyl]thiophene-2-carboxamide
CID 19503027
N-[2-(difluoromethoxy)-5-methylphenyl]-4-[(2-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19498820
N-[2-(difluoromethoxy)-4-fluorophenyl]-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19490756
N-(3-chloro-4-fluorophenyl)-4-[(2-methoxy-4-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19495467
N-(3,4-dimethylphenyl)-4-[(2,3,5-trimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19489010
N-(3-chloro-4-methylphenyl)-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19491160
N-(1-benzylpyrazol-4-yl)-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19495262

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide (CID 19495311) is N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide is Cc1cccc(OCc2csc(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)c2)c1C.
What is the InChIKey of N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide?
The InChIKey is MBJNCHPUTUMZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2NO3S/c1-12-4-3-5-17(13(12)2)27-10-14-8-19(29-11-14)20(26)25-15-6-7-18(16(22)9-15)28-21(23)24/h3-9,11,21H,10H2,1-2H3,(H,25,26).
What are the key properties of N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide?
N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 437.90 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(difluoromethoxy)phenyl]-4-[(2,3-dimethylphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19495311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).