benzyl 3-(5-acetylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C21H21NO3S — CID 171969548

IUPACbenzyl 3-(5-acetylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(=O)c1ccc(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)s1
InChIInChI=1S/C21H21NO3S/c1-14(23)19-9-10-20(26-19)16-11-17-7-8-18(12-16)22(17)21(24)25-13-15-5-3-2-4-6-15/h2-6,9-11,17-18H,7-8,12-13H2,1H3
InChIKeyDFNRPJNHOUYEHM-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.91
Rot. Bonds4

About benzyl 3-(5-acetylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

benzyl 3-(5-acetylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171969548) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is benzyl 3-(5-acetylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(5-acetylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID171969548
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Namebenzyl 3-(5-acetylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(=O)c1ccc(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)s1
InChIInChI=1S/C21H21NO3S/c1-14(23)19-9-10-20(26-19)16-11-17-7-8-18(12-16)22(17)21(24)25-13-15-5-3-2-4-6-15/h2-6,9-11,17-18H,7-8,12-13H2,1H3
InChIKeyDFNRPJNHOUYEHM-UHFFFAOYSA-N
XLogP4.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(5-methylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971587
benzyl 3-(3-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969087
benzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969768
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772
benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967595
benzyl 3-(6-methylpyridazin-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970883
benzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171971594
benzyl 3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971422
benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967107
benzyl 3-[4-(methylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968407
benzyl 3-but-2-en-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973516
benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968651

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(5-acetylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-(5-acetylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171969548) is benzyl 3-(5-acetylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-(5-acetylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-(5-acetylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(=O)c1ccc(C2=CC3CCC(C2)N3C(=O)OCc2ccccc2)s1.
What is the InChIKey of benzyl 3-(5-acetylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is DFNRPJNHOUYEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-14(23)19-9-10-20(26-19)16-11-17-7-8-18(12-16)22(17)21(24)25-13-15-5-3-2-4-6-15/h2-6,9-11,17-18H,7-8,12-13H2,1H3.
What are the key properties of benzyl 3-(5-acetylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-(5-acetylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(5-acetylthiophen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171969548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).