2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one

C15H11Cl2NO3S — CID 161355426

IUPAC2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one
SMILESO=C1CC2(CO1)CN(C(=O)c1sc3cc(Cl)ccc3c1Cl)C2
InChIInChI=1S/C15H11Cl2NO3S/c16-8-1-2-9-10(3-8)22-13(12(9)17)14(20)18-5-15(6-18)4-11(19)21-7-15/h1-3H,4-7H2
InChIKeyVOMCQZURBNFCOT-UHFFFAOYSA-N
MW356.23 g/mol
LogP3.60
Rot. Bonds1

About 2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one

2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one (PubChem CID 161355426) has the molecular formula C15H11Cl2NO3S and a molecular weight of 356.23 g/mol. Its IUPAC name is 2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one.

Molecular Properties

Compound Name2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one
PubChem CID161355426
Molecular FormulaC15H11Cl2NO3S
Molecular Weight356.23 g/mol
Exact Mass354.98
IUPAC Name2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one
SMILESO=C1CC2(CO1)CN(C(=O)c1sc3cc(Cl)ccc3c1Cl)C2
InChIInChI=1S/C15H11Cl2NO3S/c16-8-1-2-9-10(3-8)22-13(12(9)17)14(20)18-5-15(6-18)4-11(19)21-7-15/h1-3H,4-7H2
InChIKeyVOMCQZURBNFCOT-UHFFFAOYSA-N
XLogP3.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one
CID 149024942
2-[3-chloro-6-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455932
1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 17249025
(3,6-dichloro-1-benzothiophen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918798
[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 30339776
(3,6-dichloro-1-benzothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119563072
4-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanoic acid
CID 6464389
2-[3-chloro-6-(3-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455904
2-(3-chloro-6-phenyl-1-benzothiophene-2-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137468546
(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 22196659
[3-(aminomethyl)pyrrolidin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone
CID 119486356
2-(3-chloro-1-benzothiophene-2-carbonyl)-7-oxa-2,5-diazaspiro[3.4]octan-6-one
CID 137455872

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one?
The IUPAC name of 2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one (CID 161355426) is 2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one.
What is the SMILES notation for 2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one?
The canonical SMILES for 2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one is O=C1CC2(CO1)CN(C(=O)c1sc3cc(Cl)ccc3c1Cl)C2.
What is the InChIKey of 2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one?
The InChIKey is VOMCQZURBNFCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO3S/c16-8-1-2-9-10(3-8)22-13(12(9)17)14(20)18-5-15(6-18)4-11(19)21-7-15/h1-3H,4-7H2.
What are the key properties of 2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one?
2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one has a molecular weight of 356.23 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dichloro-1-benzothiophene-2-carbonyl)-6-oxa-2-azaspiro[3.4]octan-7-one is sourced from PubChem (CID 161355426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).