6-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

C18H13ClF3NO2S — CID 50845703

IUPAC6-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1c(C(=O)NCc2cccc(C(F)(F)F)c2)sc2cc(Cl)ccc12
InChIInChI=1S/C18H13ClF3NO2S/c1-25-15-13-6-5-12(19)8-14(13)26-16(15)17(24)23-9-10-3-2-4-11(7-10)18(20,21)22/h2-8H,9H2,1H3,(H,23,24)
InChIKeyVVQWNXLJXIFKFR-UHFFFAOYSA-N
MW399.82 g/mol
LogP5.51
Rot. Bonds4

About 6-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

6-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 50845703) has the molecular formula C18H13ClF3NO2S and a molecular weight of 399.82 g/mol. Its IUPAC name is 6-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID50845703
Molecular FormulaC18H13ClF3NO2S
Molecular Weight399.82 g/mol
Exact Mass399.03
IUPAC Name6-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCOc1c(C(=O)NCc2cccc(C(F)(F)F)c2)sc2cc(Cl)ccc12
InChIInChI=1S/C18H13ClF3NO2S/c1-25-15-13-6-5-12(19)8-14(13)26-16(15)17(24)23-9-10-3-2-4-11(7-10)18(20,21)22/h2-8H,9H2,1H3,(H,23,24)
InChIKeyVVQWNXLJXIFKFR-UHFFFAOYSA-N
XLogP5.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.82
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide
CID 50846058
N-benzyl-5-chloro-3-methoxy-1-benzothiophene-2-carboxamide
CID 50846024
6-chloro-3-methoxy-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 53014216
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate
CID 46860400
2,4,5-trimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100712114
6-chloro-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide
CID 166373419
2,4,5-trimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 46578103
2-(3-chlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 43001904
6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 27009221
(2S)-2-(3-chlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 26241557
2-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2569861

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 50845703) is 6-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is COc1c(C(=O)NCc2cccc(C(F)(F)F)c2)sc2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VVQWNXLJXIFKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO2S/c1-25-15-13-6-5-12(19)8-14(13)26-16(15)17(24)23-9-10-3-2-4-11(7-10)18(20,21)22/h2-8H,9H2,1H3,(H,23,24).
What are the key properties of 6-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
6-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 399.82 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 50845703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).