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

C22H24N2O3S — CID 24747190

IUPACmethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1
InChIInChI=1S/C22H24N2O3S/c1-27-21(25)20-16(19-12-14-6-2-3-7-18(14)28-19)13-15-8-9-17(20)24(15)22(26)23-10-4-5-11-23/h2-3,6-7,12,15,17H,4-5,8-11,13H2,1H3/t15-,17+/m0/s1
InChIKeyORCIJBRGFRDJEK-DOTOQJQBSA-N
MW396.51 g/mol
LogP4.28
Rot. Bonds2

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

methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747190) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747190
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1
InChIInChI=1S/C22H24N2O3S/c1-27-21(25)20-16(19-12-14-6-2-3-7-18(14)28-19)13-15-8-9-17(20)24(15)22(26)23-10-4-5-11-23/h2-3,6-7,12,15,17H,4-5,8-11,13H2,1H3/t15-,17+/m0/s1
InChIKeyORCIJBRGFRDJEK-DOTOQJQBSA-N
XLogP4.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747234
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 (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
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747291

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747190) is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(pyrrolidine-1-carbonyl)-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-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)N1CCCC1.
What is the InChIKey of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is ORCIJBRGFRDJEK-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-27-21(25)20-16(19-12-14-6-2-3-7-18(14)28-19)13-15-8-9-17(20)24(15)22(26)23-10-4-5-11-23/h2-3,6-7,12,15,17H,4-5,8-11,13H2,1H3/t15-,17+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 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-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).