(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone

C17H17NO3S — CID 171941789

IUPAC(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone
SMILESO=C(c1cccc2ncccc12)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C17H17NO3S/c19-17(11-9-12-6-7-13(10-11)22(12,20)21)15-3-1-5-16-14(15)4-2-8-18-16/h1-5,8,11-13H,6-7,9-10H2
InChIKeyCYZQEMWRWQXKDG-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.77
Rot. Bonds2

About (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone

(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone (PubChem CID 171941789) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone.

Molecular Properties

Compound Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone
PubChem CID171941789
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone
SMILESO=C(c1cccc2ncccc12)C1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C17H17NO3S/c19-17(11-9-12-6-7-13(10-11)22(12,20)21)15-3-1-5-16-14(15)4-2-8-18-16/h1-5,8,11-13H,6-7,9-10H2
InChIKeyCYZQEMWRWQXKDG-UHFFFAOYSA-N
XLogP2.77
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone
CID 171941788
piperidin-3-yl(quinolin-5-yl)methanone
CID 116548060
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(2-methoxy-3-pyridinyl)methanone
CID 171943438
8-oxabicyclo[3.2.1]octan-3-yl(quinolin-4-yl)methanone
CID 171941811
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-quinolin-7-ylmethanone
CID 171941871
2-(cyclopentylamino)-1-quinolin-5-ylethanone
CID 116559111
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-[3-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 171949468
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(6-fluoro-2-pyridinyl)methanone
CID 171950536
1-quinolin-5-ylbut-3-yn-1-one
CID 105076404
N-(2-aminoethyl)-N-cyclobutylquinoline-5-carboxamide
CID 102874207
(4-bromopiperidin-1-yl)-quinolin-5-ylmethanone
CID 80661755
2,2-dimethyl-1-quinolin-5-ylpropan-1-one
CID 81220250

Frequently Asked Questions

What is the IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone?
The IUPAC name of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone (CID 171941789) is (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone.
What is the SMILES notation for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone?
The canonical SMILES for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone is O=C(c1cccc2ncccc12)C1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone?
The InChIKey is CYZQEMWRWQXKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-17(11-9-12-6-7-13(10-11)22(12,20)21)15-3-1-5-16-14(15)4-2-8-18-16/h1-5,8,11-13H,6-7,9-10H2.
What are the key properties of (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone?
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone has a molecular weight of 315.39 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone is sourced from PubChem (CID 171941789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).