methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C25H24N2O3S — CID 24747234

IUPACmethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1
InChIInChI=1S/C25H24N2O3S/c1-30-24(28)23-19(22-13-17-9-5-6-10-21(17)31-22)14-18-11-12-20(23)27(18)25(29)26-15-16-7-3-2-4-8-16/h2-10,13,18,20H,11-12,14-15H2,1H3,(H,26,29)/t18-,20+/m0/s1
InChIKeyFXWUQNLNINRMNL-AZUAARDMSA-N
MW432.55 g/mol
LogP4.97
Rot. Bonds4

About methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747234) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747234
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1
InChIInChI=1S/C25H24N2O3S/c1-30-24(28)23-19(22-13-17-9-5-6-10-21(17)31-22)14-18-11-12-20(23)27(18)25(29)26-15-16-7-3-2-4-8-16/h2-10,13,18,20H,11-12,14-15H2,1H3,(H,26,29)/t18-,20+/m0/s1
InChIKeyFXWUQNLNINRMNL-AZUAARDMSA-N
XLogP4.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747190
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747230
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747331
(1R,5S)-methyl 3-(benzo[b]thiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 42628112
methyl (6R)-3-benzyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 16745569
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-[(4-fluorophenyl)methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747166
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747170
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747201
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclopropylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747243
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclopropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747250
methyl (1S,5R)-3-(1-benzothiophen-2-yl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-3-ene-4-carboxylate
CID 24747289
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747290

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747234) is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccccc1.
What is the InChIKey of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is FXWUQNLNINRMNL-AZUAARDMSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-30-24(28)23-19(22-13-17-9-5-6-10-21(17)31-22)14-18-11-12-20(23)27(18)25(29)26-15-16-7-3-2-4-8-16/h2-10,13,18,20H,11-12,14-15H2,1H3,(H,26,29)/t18-,20+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 432.55 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).