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

C24H28N2O3S — CID 24747230

IUPACmethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1
InChIInChI=1S/C24H28N2O3S/c1-29-23(27)22-18(21-13-15-7-5-6-10-20(15)30-21)14-17-11-12-19(22)26(17)24(28)25-16-8-3-2-4-9-16/h5-7,10,13,16-17,19H,2-4,8-9,11-12,14H2,1H3,(H,25,28)/t17-,19+/m0/s1
InChIKeyAJGVGNIWSJDEIY-PKOBYXMFSA-N
MW424.57 g/mol
LogP5.11
Rot. Bonds3

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

methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747230) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747230
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1
InChIInChI=1S/C24H28N2O3S/c1-29-23(27)22-18(21-13-15-7-5-6-10-20(15)30-21)14-17-11-12-19(22)26(17)24(28)25-16-8-3-2-4-9-16/h5-7,10,13,16-17,19H,2-4,8-9,11-12,14H2,1H3,(H,25,28)/t17-,19+/m0/s1
InChIKeyAJGVGNIWSJDEIY-PKOBYXMFSA-N
XLogP5.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747230) is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclohexylcarbamoyl)-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-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NC1CCCCC1.
What is the InChIKey of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is AJGVGNIWSJDEIY-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-29-23(27)22-18(21-13-15-7-5-6-10-20(15)30-21)14-17-11-12-19(22)26(17)24(28)25-16-8-3-2-4-9-16/h5-7,10,13,16-17,19H,2-4,8-9,11-12,14H2,1H3,(H,25,28)/t17-,19+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 424.57 g/mol, XLogP of 5.11, 3 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-(cyclohexylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).