3-chloro-4-(difluoromethoxy)-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide

C19H16ClF2NO4S — CID 23653649

IUPAC3-chloro-4-(difluoromethoxy)-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2sc3cccc(OC(F)F)c3c2Cl)c(OC)c1
InChIInChI=1S/C19H16ClF2NO4S/c1-25-11-7-6-10(13(8-11)26-2)9-23-18(24)17-16(20)15-12(27-19(21)22)4-3-5-14(15)28-17/h3-8,19H,9H2,1-2H3,(H,23,24)
InChIKeyBHYKYYZROUEEBW-UHFFFAOYSA-N
MW427.86 g/mol
LogP5.10
Rot. Bonds7

About 3-chloro-4-(difluoromethoxy)-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-4-(difluoromethoxy)-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 23653649) has the molecular formula C19H16ClF2NO4S and a molecular weight of 427.86 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethoxy)-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-4-(difluoromethoxy)-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID23653649
Molecular FormulaC19H16ClF2NO4S
Molecular Weight427.86 g/mol
Exact Mass427.05
IUPAC Name3-chloro-4-(difluoromethoxy)-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2sc3cccc(OC(F)F)c3c2Cl)c(OC)c1
InChIInChI=1S/C19H16ClF2NO4S/c1-25-11-7-6-10(13(8-11)26-2)9-23-18(24)17-16(20)15-12(27-19(21)22)4-3-5-14(15)28-17/h3-8,19H,9H2,1-2H3,(H,23,24)
InChIKeyBHYKYYZROUEEBW-UHFFFAOYSA-N
XLogP5.10
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.86
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 23654864
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 23654372
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 23654865
N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluorobenzamide
CID 46590232
3,4-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 17070342
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80619175
N-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methoxyphenyl)acetamide
CID 17455488
3-(2-chloro-6-fluorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 46590142
1-[2-(difluoromethoxy)-4-methoxyphenyl]-N-methylmethanamine
CID 61270001
N-[(2-chlorophenyl)methyl]-4-fluoro-3-methoxy-1-benzothiophene-2-carboxamide
CID 50845820
3-chloro-N-[[3-(difluoromethoxy)phenyl]methyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 46081913
N-[(2,4-dimethoxyphenyl)methyl]-2-ethoxybenzamide
CID 46590246

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-4-(difluoromethoxy)-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 23653649) is 3-chloro-4-(difluoromethoxy)-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-4-(difluoromethoxy)-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-4-(difluoromethoxy)-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide is COc1ccc(CNC(=O)c2sc3cccc(OC(F)F)c3c2Cl)c(OC)c1.
What is the InChIKey of 3-chloro-4-(difluoromethoxy)-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is BHYKYYZROUEEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2NO4S/c1-25-11-7-6-10(13(8-11)26-2)9-23-18(24)17-16(20)15-12(27-19(21)22)4-3-5-14(15)28-17/h3-8,19H,9H2,1-2H3,(H,23,24).
What are the key properties of 3-chloro-4-(difluoromethoxy)-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-4-(difluoromethoxy)-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 427.86 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(difluoromethoxy)-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23653649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).