7-(3,4-dichloro-6-fluoro-1-benzothiophene-2-carbonyl)-3-oxa-1,7-diazaspiro[4.4]nonan-2-one

C15H11Cl2FN2O3S — CID 137456044

IUPAC7-(3,4-dichloro-6-fluoro-1-benzothiophene-2-carbonyl)-3-oxa-1,7-diazaspiro[4.4]nonan-2-one
SMILESO=C1NC2(CCN(C(=O)c3sc4cc(F)cc(Cl)c4c3Cl)C2)CO1
InChIInChI=1S/C15H11Cl2FN2O3S/c16-8-3-7(18)4-9-10(8)11(17)12(24-9)13(21)20-2-1-15(5-20)6-23-14(22)19-15/h3-4H,1-2,5-6H2,(H,19,22)
InChIKeyHARZMWUITOMRCP-UHFFFAOYSA-N
MW389.24 g/mol
LogP3.67
Rot. Bonds1

About 7-(3,4-dichloro-6-fluoro-1-benzothiophene-2-carbonyl)-3-oxa-1,7-diazaspiro[4.4]nonan-2-one

7-(3,4-dichloro-6-fluoro-1-benzothiophene-2-carbonyl)-3-oxa-1,7-diazaspiro[4.4]nonan-2-one (PubChem CID 137456044) has the molecular formula C15H11Cl2FN2O3S and a molecular weight of 389.24 g/mol. Its IUPAC name is 7-(3,4-dichloro-6-fluoro-1-benzothiophene-2-carbonyl)-3-oxa-1,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name7-(3,4-dichloro-6-fluoro-1-benzothiophene-2-carbonyl)-3-oxa-1,7-diazaspiro[4.4]nonan-2-one
PubChem CID137456044
Molecular FormulaC15H11Cl2FN2O3S
Molecular Weight389.24 g/mol
Exact Mass387.99
IUPAC Name7-(3,4-dichloro-6-fluoro-1-benzothiophene-2-carbonyl)-3-oxa-1,7-diazaspiro[4.4]nonan-2-one
SMILESO=C1NC2(CCN(C(=O)c3sc4cc(F)cc(Cl)c4c3Cl)C2)CO1
InChIInChI=1S/C15H11Cl2FN2O3S/c16-8-3-7(18)4-9-10(8)11(17)12(24-9)13(21)20-2-1-15(5-20)6-23-14(22)19-15/h3-4H,1-2,5-6H2,(H,19,22)
InChIKeyHARZMWUITOMRCP-UHFFFAOYSA-N
XLogP3.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-[3-chloro-4-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one
CID 137456134
2-[3,4-dichloro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
CID 137455847
2-(3-chloro-1-benzothiophene-2-carbonyl)-7-oxa-2,5-diazaspiro[3.4]octan-6-one
CID 137455872
2-[3-chloro-5-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
CID 137456028
2-[3-chloro-5-[3-(1-methylcyclopropyl)phenyl]thiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
CID 137456175
2-[3-chloro-4-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455820
2-[3-chloro-6-(2-chloro-4-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455979
1-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 2402798
2-[3-chloro-6-(2-chloro-5-fluorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455863
2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one
CID 149024942
1'-benzoylspiro[2,4-dihydro-1,4-benzoxazepine-3,3'-pyrrolidine]-5-one
CID 134794243
2-(3-chloro-6-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137468546

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichloro-6-fluoro-1-benzothiophene-2-carbonyl)-3-oxa-1,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of 7-(3,4-dichloro-6-fluoro-1-benzothiophene-2-carbonyl)-3-oxa-1,7-diazaspiro[4.4]nonan-2-one (CID 137456044) is 7-(3,4-dichloro-6-fluoro-1-benzothiophene-2-carbonyl)-3-oxa-1,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for 7-(3,4-dichloro-6-fluoro-1-benzothiophene-2-carbonyl)-3-oxa-1,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for 7-(3,4-dichloro-6-fluoro-1-benzothiophene-2-carbonyl)-3-oxa-1,7-diazaspiro[4.4]nonan-2-one is O=C1NC2(CCN(C(=O)c3sc4cc(F)cc(Cl)c4c3Cl)C2)CO1.
What is the InChIKey of 7-(3,4-dichloro-6-fluoro-1-benzothiophene-2-carbonyl)-3-oxa-1,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is HARZMWUITOMRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN2O3S/c16-8-3-7(18)4-9-10(8)11(17)12(24-9)13(21)20-2-1-15(5-20)6-23-14(22)19-15/h3-4H,1-2,5-6H2,(H,19,22).
What are the key properties of 7-(3,4-dichloro-6-fluoro-1-benzothiophene-2-carbonyl)-3-oxa-1,7-diazaspiro[4.4]nonan-2-one?
7-(3,4-dichloro-6-fluoro-1-benzothiophene-2-carbonyl)-3-oxa-1,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 389.24 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichloro-6-fluoro-1-benzothiophene-2-carbonyl)-3-oxa-1,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 137456044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).