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

C24H30N2O4S — CID 24747320

IUPACmethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C
InChIInChI=1S/C24H30N2O4S/c1-15(2)30-12-6-11-25-24(28)26-17-9-10-19(26)22(23(27)29-3)18(14-17)21-13-16-7-4-5-8-20(16)31-21/h4-5,7-8,13,15,17,19H,6,9-12,14H2,1-3H3,(H,25,28)/t17-,19+/m0/s1
InChIKeyWNVLTKWMNIONFD-PKOBYXMFSA-N
MW442.58 g/mol
LogP4.59
Rot. Bonds7

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

methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747320) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747320
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Namemethyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C
InChIInChI=1S/C24H30N2O4S/c1-15(2)30-12-6-11-25-24(28)26-17-9-10-19(26)22(23(27)29-3)18(14-17)21-13-16-7-4-5-8-20(16)31-21/h4-5,7-8,13,15,17,19H,6,9-12,14H2,1-3H3,(H,25,28)/t17-,19+/m0/s1
InChIKeyWNVLTKWMNIONFD-PKOBYXMFSA-N
XLogP4.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747320) is methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(3-propan-2-yloxypropylcarbamoyl)-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-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2cc3ccccc3s2)C[C@@H]2CC[C@H]1N2C(=O)NCCCOC(C)C.
What is the InChIKey of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is WNVLTKWMNIONFD-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-15(2)30-12-6-11-25-24(28)26-17-9-10-19(26)22(23(27)29-3)18(14-17)21-13-16-7-4-5-8-20(16)31-21/h4-5,7-8,13,15,17,19H,6,9-12,14H2,1-3H3,(H,25,28)/t17-,19+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(1-benzothiophen-2-yl)-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 442.58 g/mol, XLogP of 4.59, 7 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-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).