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

C21H24N2O4S2 — CID 24747332

IUPACmethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(2-methylsulfinylethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCCS(C)=O
InChIInChI=1S/C21H24N2O4S2/c1-27-20(24)19-15(18-11-13-5-3-4-6-17(13)28-18)12-14-7-8-16(19)23(14)21(25)22-9-10-29(2)26/h3-6,11,14,16H,7-10,12H2,1-2H3,(H,22,25)/t14-,16+,29?/m0/s1
InChIKeyDWSZRCSZGHPDFU-CCWRPAJNSA-N
MW432.57 g/mol
LogP3.15
Rot. Bonds5

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

methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(2-methylsulfinylethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747332) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(2-methylsulfinylethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(2-methylsulfinylethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747332
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(2-methylsulfinylethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCCS(C)=O
InChIInChI=1S/C21H24N2O4S2/c1-27-20(24)19-15(18-11-13-5-3-4-6-17(13)28-18)12-14-7-8-16(19)23(14)21(25)22-9-10-29(2)26/h3-6,11,14,16H,7-10,12H2,1-2H3,(H,22,25)/t14-,16+,29?/m0/s1
InChIKeyDWSZRCSZGHPDFU-CCWRPAJNSA-N
XLogP3.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(2-methylsulfinylethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(2-methylsulfinylethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747332) is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(2-methylsulfinylethylcarbamoyl)-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-(2-methylsulfinylethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(2-methylsulfinylethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCCS(C)=O.
What is the InChIKey of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(2-methylsulfinylethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is DWSZRCSZGHPDFU-CCWRPAJNSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-27-20(24)19-15(18-11-13-5-3-4-6-17(13)28-18)12-14-7-8-16(19)23(14)21(25)22-9-10-29(2)26/h3-6,11,14,16H,7-10,12H2,1-2H3,(H,22,25)/t14-,16+,29?/m0/s1.
What are the key properties of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(2-methylsulfinylethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(2-methylsulfinylethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 432.57 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 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-(2-methylsulfinylethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).