phenyl 7-benzyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylate

C21H19NO2S — CID 67695605

IUPACphenyl 7-benzyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylate
SMILESO=C(Oc1ccccc1)C1NCc2ccsc2C1Cc1ccccc1
InChIInChI=1S/C21H19NO2S/c23-21(24-17-9-5-2-6-10-17)19-18(13-15-7-3-1-4-8-15)20-16(14-22-19)11-12-25-20/h1-12,18-19,22H,13-14H2
InChIKeyDOGZMVRCIRHHNI-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.15
Rot. Bonds4

About phenyl 7-benzyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylate

phenyl 7-benzyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylate (PubChem CID 67695605) has the molecular formula C21H19NO2S and a molecular weight of 349.46 g/mol. Its IUPAC name is phenyl 7-benzyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namephenyl 7-benzyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylate
PubChem CID67695605
Molecular FormulaC21H19NO2S
Molecular Weight349.46 g/mol
Exact Mass349.11
IUPAC Namephenyl 7-benzyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylate
SMILESO=C(Oc1ccccc1)C1NCc2ccsc2C1Cc1ccccc1
InChIInChI=1S/C21H19NO2S/c23-21(24-17-9-5-2-6-10-17)19-18(13-15-7-3-1-4-8-15)20-16(14-22-19)11-12-25-20/h1-12,18-19,22H,13-14H2
InChIKeyDOGZMVRCIRHHNI-UHFFFAOYSA-N
XLogP4.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 7-benzyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylate?
The IUPAC name of phenyl 7-benzyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylate (CID 67695605) is phenyl 7-benzyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylate.
What is the SMILES notation for phenyl 7-benzyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylate?
The canonical SMILES for phenyl 7-benzyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylate is O=C(Oc1ccccc1)C1NCc2ccsc2C1Cc1ccccc1.
What is the InChIKey of phenyl 7-benzyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylate?
The InChIKey is DOGZMVRCIRHHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2S/c23-21(24-17-9-5-2-6-10-17)19-18(13-15-7-3-1-4-8-15)20-16(14-22-19)11-12-25-20/h1-12,18-19,22H,13-14H2.
What are the key properties of phenyl 7-benzyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylate?
phenyl 7-benzyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylate has a molecular weight of 349.46 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 7-benzyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-6-carboxylate is sourced from PubChem (CID 67695605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).