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

C18H19NO2S — CID 42628112

IUPACmethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C18H19NO2S/c1-19-12-7-8-14(19)17(18(20)21-2)13(10-12)16-9-11-5-3-4-6-15(11)22-16/h3-6,9,12,14H,7-8,10H2,1-2H3/t12-,14+/m0/s1
InChIKeyYHWVRWUTQBOWIP-GXTWGEPZSA-N
MW313.42 g/mol
LogP3.69
Rot. Bonds2

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

methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 42628112) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID42628112
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C18H19NO2S/c1-19-12-7-8-14(19)17(18(20)21-2)13(10-12)16-9-11-5-3-4-6-15(11)22-16/h3-6,9,12,14H,7-8,10H2,1-2H3/t12-,14+/m0/s1
InChIKeyYHWVRWUTQBOWIP-GXTWGEPZSA-N
XLogP3.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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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-(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
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 (1R,5S)-3-(1-benzothiophen-2-yl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747291
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747315
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747320

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 42628112) is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-methyl-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-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is YHWVRWUTQBOWIP-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H19NO2S/c1-19-12-7-8-14(19)17(18(20)21-2)13(10-12)16-9-11-5-3-4-6-15(11)22-16/h3-6,9,12,14H,7-8,10H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 313.42 g/mol, XLogP of 3.69, 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-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 42628112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).