methyl (2S,3aS,7aS)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C19H25NO3S — CID 97310711

IUPACmethyl (2S,3aS,7aS)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1csc2c1CCCC2
InChIInChI=1S/C19H25NO3S/c1-23-19(22)16-10-12-6-2-4-8-15(12)20(16)18(21)14-11-24-17-9-5-3-7-13(14)17/h11-12,15-16H,2-10H2,1H3/t12-,15-,16-/m0/s1
InChIKeyCEHOUTFMGPNRQL-RCBQFDQVSA-N
MW347.48 g/mol
LogP3.57
Rot. Bonds2

About methyl (2S,3aS,7aS)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aS,7aS)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 97310711) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is methyl (2S,3aS,7aS)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,7aS)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID97310711
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Namemethyl (2S,3aS,7aS)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1csc2c1CCCC2
InChIInChI=1S/C19H25NO3S/c1-23-19(22)16-10-12-6-2-4-8-15(12)20(16)18(21)14-11-24-17-9-5-3-7-13(14)17/h11-12,15-16H,2-10H2,1H3/t12-,15-,16-/m0/s1
InChIKeyCEHOUTFMGPNRQL-RCBQFDQVSA-N
XLogP3.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3aS,7aS)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,7aS)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,7aS)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 97310711) is methyl (2S,3aS,7aS)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,7aS)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,7aS)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1csc2c1CCCC2.
What is the InChIKey of methyl (2S,3aS,7aS)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is CEHOUTFMGPNRQL-RCBQFDQVSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-23-19(22)16-10-12-6-2-4-8-15(12)20(16)18(21)14-11-24-17-9-5-3-7-13(14)17/h11-12,15-16H,2-10H2,1H3/t12-,15-,16-/m0/s1.
What are the key properties of methyl (2S,3aS,7aS)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aS,7aS)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 347.48 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,7aS)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 97310711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).