[3-[(3-ethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate

C19H21NO3S — CID 90766564

IUPAC[3-[(3-ethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate
SMILESCCOc1cccc(CN2CC3CC3(OC(=O)c3cccs3)C2)c1
InChIInChI=1S/C19H21NO3S/c1-2-22-16-6-3-5-14(9-16)11-20-12-15-10-19(15,13-20)23-18(21)17-7-4-8-24-17/h3-9,15H,2,10-13H2,1H3
InChIKeyZPUINCOGRFDYAT-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.58
Rot. Bonds6

About [3-[(3-ethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate

[3-[(3-ethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate (PubChem CID 90766564) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [3-[(3-ethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-[(3-ethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate
PubChem CID90766564
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[3-[(3-ethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate
SMILESCCOc1cccc(CN2CC3CC3(OC(=O)c3cccs3)C2)c1
InChIInChI=1S/C19H21NO3S/c1-2-22-16-6-3-5-14(9-16)11-20-12-15-10-19(15,13-20)23-18(21)17-7-4-8-24-17/h3-9,15H,2,10-13H2,1H3
InChIKeyZPUINCOGRFDYAT-UHFFFAOYSA-N
XLogP3.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-[(3-ethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate with MolForge

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Related Compounds

[3-[(4-butylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate
CID 91070794
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882936
[2-[(3-ethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-4-yl]methanol
CID 91921720
2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065761
1-[(3-ethoxyphenyl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781917
1-[(3-ethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 43918618
N-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide
CID 110228619
N-(3,5-dimethylphenyl)-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43919237
[(3S,4R)-4-(dimethylamino)-1-[(3-ethoxyphenyl)methyl]piperidin-3-yl]methanol
CID 71830135
1-[(3-ethoxyphenyl)methyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 43919703
2-[(2R)-1-cyclopentyl-4-[(3-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51901392

Frequently Asked Questions

What is the IUPAC name of [3-[(3-ethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate?
The IUPAC name of [3-[(3-ethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate (CID 90766564) is [3-[(3-ethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate.
What is the SMILES notation for [3-[(3-ethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate?
The canonical SMILES for [3-[(3-ethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate is CCOc1cccc(CN2CC3CC3(OC(=O)c3cccs3)C2)c1.
What is the InChIKey of [3-[(3-ethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate?
The InChIKey is ZPUINCOGRFDYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-2-22-16-6-3-5-14(9-16)11-20-12-15-10-19(15,13-20)23-18(21)17-7-4-8-24-17/h3-9,15H,2,10-13H2,1H3.
What are the key properties of [3-[(3-ethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate?
[3-[(3-ethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate has a molecular weight of 343.45 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-ethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate is sourced from PubChem (CID 90766564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).