(7S)-3-phenyl-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C22H19NO2S — CID 92715891

IUPAC(7S)-3-phenyl-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC=CCOc1ccccc1[C@@H]1CC(=O)Nc2c(-c3ccccc3)csc21
InChIInChI=1S/C22H19NO2S/c1-2-12-25-19-11-7-6-10-16(19)17-13-20(24)23-21-18(14-26-22(17)21)15-8-4-3-5-9-15/h2-11,14,17H,1,12-13H2,(H,23,24)/t17-/m0/s1
InChIKeyNXOIEGYCRDXWAY-KRWDZBQOSA-N
MW361.47 g/mol
LogP5.45
Rot. Bonds5

About (7S)-3-phenyl-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

(7S)-3-phenyl-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 92715891) has the molecular formula C22H19NO2S and a molecular weight of 361.47 g/mol. Its IUPAC name is (7S)-3-phenyl-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-3-phenyl-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID92715891
Molecular FormulaC22H19NO2S
Molecular Weight361.47 g/mol
Exact Mass361.11
IUPAC Name(7S)-3-phenyl-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC=CCOc1ccccc1[C@@H]1CC(=O)Nc2c(-c3ccccc3)csc21
InChIInChI=1S/C22H19NO2S/c1-2-12-25-19-11-7-6-10-16(19)17-13-20(24)23-21-18(14-26-22(17)21)15-8-4-3-5-9-15/h2-11,14,17H,1,12-13H2,(H,23,24)/t17-/m0/s1
InChIKeyNXOIEGYCRDXWAY-KRWDZBQOSA-N
XLogP5.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7R)-3-(4-fluorophenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086519
3-(4-methoxyphenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811490
(7R)-3-(2-fluorophenyl)-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086268
3-(4-fluorophenyl)-7-(2-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811692
7-(2-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811489
(7R)-3-(4-methylphenyl)-5-oxo-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95060995
3-(4-fluorophenyl)-7-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811430
3-(4-methylphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811544
(7R)-7-(2-ethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086264
3-(4-methoxyphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811599
(7R)-7-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 92715902
(7R)-3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086021

Frequently Asked Questions

What is the IUPAC name of (7S)-3-phenyl-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7S)-3-phenyl-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 92715891) is (7S)-3-phenyl-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7S)-3-phenyl-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7S)-3-phenyl-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c(-c3ccccc3)csc21.
What is the InChIKey of (7S)-3-phenyl-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is NXOIEGYCRDXWAY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19NO2S/c1-2-12-25-19-11-7-6-10-16(19)17-13-20(24)23-21-18(14-26-22(17)21)15-8-4-3-5-9-15/h2-11,14,17H,1,12-13H2,(H,23,24)/t17-/m0/s1.
What are the key properties of (7S)-3-phenyl-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7S)-3-phenyl-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 361.47 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-phenyl-7-(2-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 92715891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).