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

C26H23F3N2O3S — CID 24747289

IUPACmethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H23F3N2O3S/c1-34-24(32)23-19(22-12-16-4-2-3-5-21(16)35-22)13-18-10-11-20(23)31(18)25(33)30-14-15-6-8-17(9-7-15)26(27,28)29/h2-9,12,18,20H,10-11,13-14H2,1H3,(H,30,33)/t18-,20+/m0/s1
InChIKeyIQZRCDVQSJNFCA-AZUAARDMSA-N
MW500.54 g/mol
LogP5.99
Rot. Bonds4

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

methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747289) has the molecular formula C26H23F3N2O3S and a molecular weight of 500.54 g/mol. Its IUPAC name is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747289
Molecular FormulaC26H23F3N2O3S
Molecular Weight500.54 g/mol
Exact Mass500.14
IUPAC Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H23F3N2O3S/c1-34-24(32)23-19(22-12-16-4-2-3-5-21(16)35-22)13-18-10-11-20(23)31(18)25(33)30-14-15-6-8-17(9-7-15)26(27,28)29/h2-9,12,18,20H,10-11,13-14H2,1H3,(H,30,33)/t18-,20+/m0/s1
InChIKeyIQZRCDVQSJNFCA-AZUAARDMSA-N
XLogP5.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 55.99
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-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747289) is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-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-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is IQZRCDVQSJNFCA-AZUAARDMSA-N. The full InChI is InChI=1S/C26H23F3N2O3S/c1-34-24(32)23-19(22-12-16-4-2-3-5-21(16)35-22)13-18-10-11-20(23)31(18)25(33)30-14-15-6-8-17(9-7-15)26(27,28)29/h2-9,12,18,20H,10-11,13-14H2,1H3,(H,30,33)/t18-,20+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 500.54 g/mol, XLogP of 5.99, 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-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).