(4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

C14H17NO2S — CID 122272692

IUPAC(4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESCCOc1ccc(C(=O)N2CC3CC2CS3)cc1
InChIInChI=1S/C14H17NO2S/c1-2-17-12-5-3-10(4-6-12)14(16)15-8-13-7-11(15)9-18-13/h3-6,11,13H,2,7-9H2,1H3
InChIKeyMZAAFNGFRFUKIA-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.42
Rot. Bonds3

About (4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone

(4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (PubChem CID 122272692) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is (4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.

Molecular Properties

Compound Name(4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
PubChem CID122272692
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name(4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
SMILESCCOc1ccc(C(=O)N2CC3CC2CS3)cc1
InChIInChI=1S/C14H17NO2S/c1-2-17-12-5-3-10(4-6-12)14(16)15-8-13-7-11(15)9-18-13/h3-6,11,13H,2,7-9H2,1H3
InChIKeyMZAAFNGFRFUKIA-UHFFFAOYSA-N
XLogP2.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(4-ethoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115970845
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 80504967
(4-ethoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261765
(4-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421593
(4-ethoxyphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 669383
(3-aminopyrrolidin-1-yl)-(4-ethoxyphenyl)methanone
CID 62068283
[2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone
CID 116639619
(5-chlorothiophen-2-yl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272822
4-amino-1-(4-ethoxybenzoyl)pyrrolidin-2-one
CID 112534737
N-[2-(4-ethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 156602098

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The IUPAC name of (4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone (CID 122272692) is (4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone.
What is the SMILES notation for (4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The canonical SMILES for (4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is CCOc1ccc(C(=O)N2CC3CC2CS3)cc1.
What is the InChIKey of (4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
The InChIKey is MZAAFNGFRFUKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-2-17-12-5-3-10(4-6-12)14(16)15-8-13-7-11(15)9-18-13/h3-6,11,13H,2,7-9H2,1H3.
What are the key properties of (4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone?
(4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone has a molecular weight of 263.36 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone is sourced from PubChem (CID 122272692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).