3-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carbonyl)-8-methoxychromen-2-one

C16H15NO6S — CID 122273296

IUPAC3-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carbonyl)-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CC4CC3CS4(=O)=O)c(=O)oc12
InChIInChI=1S/C16H15NO6S/c1-22-13-4-2-3-9-5-12(16(19)23-14(9)13)15(18)17-7-11-6-10(17)8-24(11,20)21/h2-5,10-11H,6-8H2,1H3
InChIKeyCGKKMRUVGQCABT-UHFFFAOYSA-N
MW349.36 g/mol
LogP0.81
Rot. Bonds2

About 3-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carbonyl)-8-methoxychromen-2-one

3-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carbonyl)-8-methoxychromen-2-one (PubChem CID 122273296) has the molecular formula C16H15NO6S and a molecular weight of 349.36 g/mol. Its IUPAC name is 3-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carbonyl)-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carbonyl)-8-methoxychromen-2-one
PubChem CID122273296
Molecular FormulaC16H15NO6S
Molecular Weight349.36 g/mol
Exact Mass349.06
IUPAC Name3-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carbonyl)-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CC4CC3CS4(=O)=O)c(=O)oc12
InChIInChI=1S/C16H15NO6S/c1-22-13-4-2-3-9-5-12(16(19)23-14(9)13)15(18)17-7-11-6-10(17)8-24(11,20)21/h2-5,10-11H,6-8H2,1H3
InChIKeyCGKKMRUVGQCABT-UHFFFAOYSA-N
XLogP0.81
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-(2-methoxyphenyl)methanone
CID 122273154
3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
3-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 1070822
3-(2,6-dimethylpiperidine-1-carbonyl)-8-methoxychromen-2-one
CID 3137792
8-methoxy-3-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carbonyl]chromen-2-one
CID 121178275
8-methoxy-3-[3-(triazol-1-yl)azetidine-1-carbonyl]chromen-2-one
CID 121154869
3-[3-(4-cyclopropyltriazol-1-yl)azetidine-1-carbonyl]-8-methoxychromen-2-one
CID 121190140
3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 3238543
3-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]-8-methoxychromen-2-one
CID 90509059
8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 146078620

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carbonyl)-8-methoxychromen-2-one?
The IUPAC name of 3-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carbonyl)-8-methoxychromen-2-one (CID 122273296) is 3-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carbonyl)-8-methoxychromen-2-one.
What is the SMILES notation for 3-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carbonyl)-8-methoxychromen-2-one?
The canonical SMILES for 3-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carbonyl)-8-methoxychromen-2-one is COc1cccc2cc(C(=O)N3CC4CC3CS4(=O)=O)c(=O)oc12.
What is the InChIKey of 3-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carbonyl)-8-methoxychromen-2-one?
The InChIKey is CGKKMRUVGQCABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6S/c1-22-13-4-2-3-9-5-12(16(19)23-14(9)13)15(18)17-7-11-6-10(17)8-24(11,20)21/h2-5,10-11H,6-8H2,1H3.
What are the key properties of 3-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carbonyl)-8-methoxychromen-2-one?
3-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carbonyl)-8-methoxychromen-2-one has a molecular weight of 349.36 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptane-5-carbonyl)-8-methoxychromen-2-one is sourced from PubChem (CID 122273296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).