methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C22H24N2O4S — CID 24747315

IUPACmethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1
InChIInChI=1S/C22H24N2O4S/c1-27-21(25)20-16(19-12-14-4-2-3-5-18(14)29-19)13-15-6-7-17(20)24(15)22(26)23-8-10-28-11-9-23/h2-5,12,15,17H,6-11,13H2,1H3/t15-,17+/m0/s1
InChIKeyVOWHUAGHZPAWHU-DOTOQJQBSA-N
MW412.51 g/mol
LogP3.52
Rot. Bonds2

About methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747315) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747315
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)N1CCOCC1
InChIInChI=1S/C22H24N2O4S/c1-27-21(25)20-16(19-12-14-4-2-3-5-18(14)29-19)13-15-6-7-17(20)24(15)22(26)23-8-10-28-11-9-23/h2-5,12,15,17H,6-11,13H2,1H3/t15-,17+/m0/s1
InChIKeyVOWHUAGHZPAWHU-DOTOQJQBSA-N
XLogP3.52
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747315) is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(morpholine-4-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-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(morpholine-4-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)N1CCOCC1.
What is the InChIKey of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is VOWHUAGHZPAWHU-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-27-21(25)20-16(19-12-14-4-2-3-5-18(14)29-19)13-15-6-7-17(20)24(15)22(26)23-8-10-28-11-9-23/h2-5,12,15,17H,6-11,13H2,1H3/t15-,17+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).