(E)-1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one

C18H23NO4S — CID 122152034

IUPAC(E)-1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CCCC3(CCS(=O)(=O)C3)C2)c1
InChIInChI=1S/C18H23NO4S/c1-23-16-5-2-4-15(12-16)6-7-17(20)19-10-3-8-18(13-19)9-11-24(21,22)14-18/h2,4-7,12H,3,8-11,13-14H2,1H3/b7-6+
InChIKeyLAQSLYGKNOKYLZ-VOTSOKGWSA-N
MW349.45 g/mol
LogP2.14
Rot. Bonds3

About (E)-1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one

(E)-1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 122152034) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is (E)-1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID122152034
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name(E)-1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CCCC3(CCS(=O)(=O)C3)C2)c1
InChIInChI=1S/C18H23NO4S/c1-23-16-5-2-4-15(12-16)6-7-17(20)19-10-3-8-18(13-19)9-11-24(21,22)14-18/h2,4-7,12H,3,8-11,13-14H2,1H3/b7-6+
InChIKeyLAQSLYGKNOKYLZ-VOTSOKGWSA-N
XLogP2.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one (CID 122152034) is (E)-1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)N2CCCC3(CCS(=O)(=O)C3)C2)c1.
What is the InChIKey of (E)-1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is LAQSLYGKNOKYLZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-23-16-5-2-4-15(12-16)6-7-17(20)19-10-3-8-18(13-19)9-11-24(21,22)14-18/h2,4-7,12H,3,8-11,13-14H2,1H3/b7-6+.
What are the key properties of (E)-1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one?
(E)-1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 349.45 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,2-dioxo-2λ6-thia-9-azaspiro[4.5]decan-9-yl)-3-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 122152034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).