methyl 3-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-2,3-dihydro-1-benzothiophene-2-carboxylate

C25H27NO5S — CID 166024669

IUPACmethyl 3-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)C1Sc2ccccc2C1OC1CC2(CC(NC(=O)OCc3ccccc3)C2)C1
InChIInChI=1S/C25H27NO5S/c1-29-23(27)22-21(19-9-5-6-10-20(19)32-22)31-18-13-25(14-18)11-17(12-25)26-24(28)30-15-16-7-3-2-4-8-16/h2-10,17-18,21-22H,11-15H2,1H3,(H,26,28)
InChIKeyZZJXJZZFPVLJRH-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.63
Rot. Bonds6

About methyl 3-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-2,3-dihydro-1-benzothiophene-2-carboxylate

methyl 3-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-2,3-dihydro-1-benzothiophene-2-carboxylate (PubChem CID 166024669) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is methyl 3-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-2,3-dihydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-2,3-dihydro-1-benzothiophene-2-carboxylate
PubChem CID166024669
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Namemethyl 3-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-2,3-dihydro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)C1Sc2ccccc2C1OC1CC2(CC(NC(=O)OCc3ccccc3)C2)C1
InChIInChI=1S/C25H27NO5S/c1-29-23(27)22-21(19-9-5-6-10-20(19)32-22)31-18-13-25(14-18)11-17(12-25)26-24(28)30-15-16-7-3-2-4-8-16/h2-10,17-18,21-22H,11-15H2,1H3,(H,26,28)
InChIKeyZZJXJZZFPVLJRH-UHFFFAOYSA-N
XLogP4.63
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-2,3-dihydro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-2,3-dihydro-1-benzothiophene-2-carboxylate (CID 166024669) is methyl 3-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-2,3-dihydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-2,3-dihydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-2,3-dihydro-1-benzothiophene-2-carboxylate is COC(=O)C1Sc2ccccc2C1OC1CC2(CC(NC(=O)OCc3ccccc3)C2)C1.
What is the InChIKey of methyl 3-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-2,3-dihydro-1-benzothiophene-2-carboxylate?
The InChIKey is ZZJXJZZFPVLJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-29-23(27)22-21(19-9-5-6-10-20(19)32-22)31-18-13-25(14-18)11-17(12-25)26-24(28)30-15-16-7-3-2-4-8-16/h2-10,17-18,21-22H,11-15H2,1H3,(H,26,28).
What are the key properties of methyl 3-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-2,3-dihydro-1-benzothiophene-2-carboxylate?
methyl 3-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-2,3-dihydro-1-benzothiophene-2-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-(phenylmethoxycarbonylamino)spiro[3.3]heptan-2-yl]oxy-2,3-dihydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 166024669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).