3-(2-chloro-6-fluorophenyl)-1-[5-(4-chloro-1H-indazol-3-yl)thiophen-3-yl]propan-1-one

C20H13Cl2FN2OS — CID 147815898

IUPAC3-(2-chloro-6-fluorophenyl)-1-[5-(4-chloro-1H-indazol-3-yl)thiophen-3-yl]propan-1-one
SMILESO=C(CCc1c(F)cccc1Cl)c1csc(-c2n[nH]c3cccc(Cl)c23)c1
InChIInChI=1S/C20H13Cl2FN2OS/c21-13-3-1-5-15(23)12(13)7-8-17(26)11-9-18(27-10-11)20-19-14(22)4-2-6-16(19)24-25-20/h1-6,9-10H,7-8H2,(H,24,25)
InChIKeyHOHDQGNOFCPBDK-UHFFFAOYSA-N
MW419.31 g/mol
LogP6.55
Rot. Bonds5

About 3-(2-chloro-6-fluorophenyl)-1-[5-(4-chloro-1H-indazol-3-yl)thiophen-3-yl]propan-1-one

3-(2-chloro-6-fluorophenyl)-1-[5-(4-chloro-1H-indazol-3-yl)thiophen-3-yl]propan-1-one (PubChem CID 147815898) has the molecular formula C20H13Cl2FN2OS and a molecular weight of 419.31 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-1-[5-(4-chloro-1H-indazol-3-yl)thiophen-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-1-[5-(4-chloro-1H-indazol-3-yl)thiophen-3-yl]propan-1-one
PubChem CID147815898
Molecular FormulaC20H13Cl2FN2OS
Molecular Weight419.31 g/mol
Exact Mass418.01
IUPAC Name3-(2-chloro-6-fluorophenyl)-1-[5-(4-chloro-1H-indazol-3-yl)thiophen-3-yl]propan-1-one
SMILESO=C(CCc1c(F)cccc1Cl)c1csc(-c2n[nH]c3cccc(Cl)c23)c1
InChIInChI=1S/C20H13Cl2FN2OS/c21-13-3-1-5-15(23)12(13)7-8-17(26)11-9-18(27-10-11)20-19-14(22)4-2-6-16(19)24-25-20/h1-6,9-10H,7-8H2,(H,24,25)
InChIKeyHOHDQGNOFCPBDK-UHFFFAOYSA-N
XLogP6.55
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.31
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chloro-6-fluorophenyl)-1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)thiophen-3-yl]propan-1-one
CID 161020194
3-(4-chloro-1H-indazol-3-yl)benzamide
CID 118712907
N-[(2-chloro-6-fluorophenyl)methyl]-5-(1H-indazol-3-yl)furan-3-carboxamide
CID 146637557
1-chloro-2-(3-chlorobut-3-enyl)-3-fluorobenzene
CID 24722124
3-(2-chloro-6-fluorophenyl)-1-(5-chloro-1-propan-2-ylpyrrol-2-yl)propan-1-one
CID 146724838
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1H-indazole-3-carboxamide
CID 18112218
2-(2-chloro-6-fluorophenyl)-1-(4-chloro-3-fluorophenyl)ethanone
CID 114024581
N-[(2-chloro-6-fluorophenyl)methyl]-5-iodo-N-methylthiophene-3-carboxamide
CID 78949110
2-(2-chloro-6-fluorophenyl)-1-(2,4,6-trichlorophenyl)ethanone
CID 105349147
2-(3-chloro-2-fluorophenyl)-1-(5-methylthiophen-3-yl)ethanone
CID 82802930
2-(2-chloro-6-fluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethanone
CID 65362986
6-(2-chloro-6-fluorophenyl)-2-methylhexan-3-one
CID 64504064

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-[5-(4-chloro-1H-indazol-3-yl)thiophen-3-yl]propan-1-one?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-[5-(4-chloro-1H-indazol-3-yl)thiophen-3-yl]propan-1-one (CID 147815898) is 3-(2-chloro-6-fluorophenyl)-1-[5-(4-chloro-1H-indazol-3-yl)thiophen-3-yl]propan-1-one.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-1-[5-(4-chloro-1H-indazol-3-yl)thiophen-3-yl]propan-1-one?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-1-[5-(4-chloro-1H-indazol-3-yl)thiophen-3-yl]propan-1-one is O=C(CCc1c(F)cccc1Cl)c1csc(-c2n[nH]c3cccc(Cl)c23)c1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-1-[5-(4-chloro-1H-indazol-3-yl)thiophen-3-yl]propan-1-one?
The InChIKey is HOHDQGNOFCPBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2FN2OS/c21-13-3-1-5-15(23)12(13)7-8-17(26)11-9-18(27-10-11)20-19-14(22)4-2-6-16(19)24-25-20/h1-6,9-10H,7-8H2,(H,24,25).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-1-[5-(4-chloro-1H-indazol-3-yl)thiophen-3-yl]propan-1-one?
3-(2-chloro-6-fluorophenyl)-1-[5-(4-chloro-1H-indazol-3-yl)thiophen-3-yl]propan-1-one has a molecular weight of 419.31 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-1-[5-(4-chloro-1H-indazol-3-yl)thiophen-3-yl]propan-1-one is sourced from PubChem (CID 147815898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).