3,4-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide

C21H13Cl3FNO2S — CID 19120207

IUPAC3,4-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2cccc(Cl)c2c1Cl)N(Cc1ccco1)Cc1c(F)cccc1Cl
InChIInChI=1S/C21H13Cl3FNO2S/c22-14-5-1-7-16(25)13(14)11-26(10-12-4-3-9-28-12)21(27)20-19(24)18-15(23)6-2-8-17(18)29-20/h1-9H,10-11H2
InChIKeyDLJSYYSUUVWHDF-UHFFFAOYSA-N
MW468.76 g/mol
LogP7.44
Rot. Bonds5

About 3,4-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide

3,4-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 19120207) has the molecular formula C21H13Cl3FNO2S and a molecular weight of 468.76 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID19120207
Molecular FormulaC21H13Cl3FNO2S
Molecular Weight468.76 g/mol
Exact Mass466.97
IUPAC Name3,4-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2cccc(Cl)c2c1Cl)N(Cc1ccco1)Cc1c(F)cccc1Cl
InChIInChI=1S/C21H13Cl3FNO2S/c22-14-5-1-7-16(25)13(14)11-26(10-12-4-3-9-28-12)21(27)20-19(24)18-15(23)6-2-8-17(18)29-20/h1-9H,10-11H2
InChIKeyDLJSYYSUUVWHDF-UHFFFAOYSA-N
XLogP7.44
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 19120087
N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
CID 19120147
N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide
CID 19120210
2-(4-chloro-3,5-dimethylphenoxy)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 19120130
4-butoxy-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 19120118
3,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 40872049
N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentafluorophenoxy)acetamide
CID 19120148
3-chloro-6-fluoro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 18290250
2-chloro-6-fluoro-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 56724069
2-(2-chloro-6-fluorophenyl)-N-(furan-2-ylmethyl)acetamide
CID 2161159
3-[(2-chloro-6-fluorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile
CID 78823683
2-chloro-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)benzamide
CID 17012308

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,4-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide (CID 19120207) is 3,4-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,4-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,4-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide is O=C(c1sc2cccc(Cl)c2c1Cl)N(Cc1ccco1)Cc1c(F)cccc1Cl.
What is the InChIKey of 3,4-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is DLJSYYSUUVWHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3FNO2S/c22-14-5-1-7-16(25)13(14)11-26(10-12-4-3-9-28-12)21(27)20-19(24)18-15(23)6-2-8-17(18)29-20/h1-9H,10-11H2.
What are the key properties of 3,4-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide?
3,4-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 468.76 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19120207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).