methyl (3S,4S)-9-methyl-4-phenyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole-3-carboxylate

C20H19NO2S — CID 102113470

IUPACmethyl (3S,4S)-9-methyl-4-phenyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1CSc2c(c3ccccc3n2C)[C@@H]1c1ccccc1
InChIInChI=1S/C20H19NO2S/c1-21-16-11-7-6-10-14(16)18-17(13-8-4-3-5-9-13)15(20(22)23-2)12-24-19(18)21/h3-11,15,17H,12H2,1-2H3/t15-,17+/m0/s1
InChIKeyXZZKJDGAHHURMG-DOTOQJQBSA-N
MW337.44 g/mol
LogP4.21
Rot. Bonds2

About methyl (3S,4S)-9-methyl-4-phenyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole-3-carboxylate

methyl (3S,4S)-9-methyl-4-phenyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole-3-carboxylate (PubChem CID 102113470) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is methyl (3S,4S)-9-methyl-4-phenyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-9-methyl-4-phenyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole-3-carboxylate
PubChem CID102113470
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Namemethyl (3S,4S)-9-methyl-4-phenyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1CSc2c(c3ccccc3n2C)[C@@H]1c1ccccc1
InChIInChI=1S/C20H19NO2S/c1-21-16-11-7-6-10-14(16)18-17(13-8-4-3-5-9-13)15(20(22)23-2)12-24-19(18)21/h3-11,15,17H,12H2,1-2H3/t15-,17+/m0/s1
InChIKeyXZZKJDGAHHURMG-DOTOQJQBSA-N
XLogP4.21
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-9-methyl-4-phenyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole-3-carboxylate?
The IUPAC name of methyl (3S,4S)-9-methyl-4-phenyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole-3-carboxylate (CID 102113470) is methyl (3S,4S)-9-methyl-4-phenyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-9-methyl-4-phenyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-9-methyl-4-phenyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole-3-carboxylate is COC(=O)[C@H]1CSc2c(c3ccccc3n2C)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (3S,4S)-9-methyl-4-phenyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole-3-carboxylate?
The InChIKey is XZZKJDGAHHURMG-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H19NO2S/c1-21-16-11-7-6-10-14(16)18-17(13-8-4-3-5-9-13)15(20(22)23-2)12-24-19(18)21/h3-11,15,17H,12H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of methyl (3S,4S)-9-methyl-4-phenyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole-3-carboxylate?
methyl (3S,4S)-9-methyl-4-phenyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole-3-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-9-methyl-4-phenyl-3,4-dihydro-2H-thiopyrano[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 102113470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).