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

C21H24N2O3S — CID 24747170

IUPACmethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1cc3ccccc3s1)C2
InChIInChI=1S/C21H24N2O3S/c1-3-10-22-21(25)23-14-8-9-16(23)19(20(24)26-2)15(12-14)18-11-13-6-4-5-7-17(13)27-18/h4-7,11,14,16H,3,8-10,12H2,1-2H3,(H,22,25)/t14-,16+/m0/s1
InChIKeyVKZMDTCSZXHDAF-GOEBONIOSA-N
MW384.50 g/mol
LogP4.18
Rot. Bonds4

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

methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747170) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747170
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1cc3ccccc3s1)C2
InChIInChI=1S/C21H24N2O3S/c1-3-10-22-21(25)23-14-8-9-16(23)19(20(24)26-2)15(12-14)18-11-13-6-4-5-7-17(13)27-18/h4-7,11,14,16H,3,8-10,12H2,1-2H3,(H,22,25)/t14-,16+/m0/s1
InChIKeyVKZMDTCSZXHDAF-GOEBONIOSA-N
XLogP4.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.18
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-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747170) is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(propylcarbamoyl)-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-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is CCCNC(=O)N1[C@H]2CC[C@@H]1C(C(=O)OC)=C(c1cc3ccccc3s1)C2.
What is the InChIKey of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is VKZMDTCSZXHDAF-GOEBONIOSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-3-10-22-21(25)23-14-8-9-16(23)19(20(24)26-2)15(12-14)18-11-13-6-4-5-7-17(13)27-18/h4-7,11,14,16H,3,8-10,12H2,1-2H3,(H,22,25)/t14-,16+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 4.18, 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-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).