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

C21H22N2O3S — CID 24747250

IUPACmethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclopropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1
InChIInChI=1S/C21H22N2O3S/c1-26-20(24)19-15(18-10-12-4-2-3-5-17(12)27-18)11-14-8-9-16(19)23(14)21(25)22-13-6-7-13/h2-5,10,13-14,16H,6-9,11H2,1H3,(H,22,25)/t14-,16+/m0/s1
InChIKeyBSUYBUOTHLZBMQ-GOEBONIOSA-N
MW382.49 g/mol
LogP3.94
Rot. Bonds3

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

methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclopropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747250) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclopropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclopropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747250
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclopropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1
InChIInChI=1S/C21H22N2O3S/c1-26-20(24)19-15(18-10-12-4-2-3-5-17(12)27-18)11-14-8-9-16(19)23(14)21(25)22-13-6-7-13/h2-5,10,13-14,16H,6-9,11H2,1H3,(H,22,25)/t14-,16+/m0/s1
InChIKeyBSUYBUOTHLZBMQ-GOEBONIOSA-N
XLogP3.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.94
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-(cyclopropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclopropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747250) is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclopropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NC1CC1.
What is the InChIKey of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclopropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is BSUYBUOTHLZBMQ-GOEBONIOSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-26-20(24)19-15(18-10-12-4-2-3-5-17(12)27-18)11-14-8-9-16(19)23(14)21(25)22-13-6-7-13/h2-5,10,13-14,16H,6-9,11H2,1H3,(H,22,25)/t14-,16+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclopropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(cyclopropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 382.49 g/mol, XLogP of 3.94, 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-(cyclopropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).