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

C22H17NO2S — CID 94086021

IUPAC(7R)-3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC#CCOc1ccc([C@H]2CC(=O)Nc3c(-c4ccccc4)csc32)cc1
InChIInChI=1S/C22H17NO2S/c1-2-12-25-17-10-8-16(9-11-17)18-13-20(24)23-21-19(14-26-22(18)21)15-6-4-3-5-7-15/h1,3-11,14,18H,12-13H2,(H,23,24)/t18-/m1/s1
InChIKeyKYHSBNARUGLOBI-GOSISDBHSA-N
MW359.45 g/mol
LogP4.90
Rot. Bonds4

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

(7R)-3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 94086021) has the molecular formula C22H17NO2S and a molecular weight of 359.45 g/mol. Its IUPAC name is (7R)-3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7R)-3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID94086021
Molecular FormulaC22H17NO2S
Molecular Weight359.45 g/mol
Exact Mass359.10
IUPAC Name(7R)-3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC#CCOc1ccc([C@H]2CC(=O)Nc3c(-c4ccccc4)csc32)cc1
InChIInChI=1S/C22H17NO2S/c1-2-12-25-17-10-8-16(9-11-17)18-13-20(24)23-21-19(14-26-22(18)21)15-6-4-3-5-7-15/h1,3-11,14,18H,12-13H2,(H,23,24)/t18-/m1/s1
InChIKeyKYHSBNARUGLOBI-GOSISDBHSA-N
XLogP4.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (7R)-3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one with MolForge

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Related Compounds

(7R)-7-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 92715902
(7S)-3-phenyl-7-(4-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 92715903
(7R)-7-(4-hydroxyphenyl)-3-phenyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 92715912
(7S)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086087
(7R)-7-(4-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086142
3-(4-methylphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811544
3-(4-methoxyphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047454
(7R)-3-(4-methoxyphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061867
(7S)-3-(3-fluorophenyl)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086415
3-(4-methoxyphenyl)-7-(4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 50811599
(7S)-3-(4-methylphenyl)-5-oxo-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridine-2-carboxylic acid
CID 95061016
(7R)-7-(3-ethoxy-4-prop-2-ynoxyphenyl)-3-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086555

Frequently Asked Questions

What is the IUPAC name of (7R)-3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7R)-3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 94086021) is (7R)-3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7R)-3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7R)-3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is C#CCOc1ccc([C@H]2CC(=O)Nc3c(-c4ccccc4)csc32)cc1.
What is the InChIKey of (7R)-3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is KYHSBNARUGLOBI-GOSISDBHSA-N. The full InChI is InChI=1S/C22H17NO2S/c1-2-12-25-17-10-8-16(9-11-17)18-13-20(24)23-21-19(14-26-22(18)21)15-6-4-3-5-7-15/h1,3-11,14,18H,12-13H2,(H,23,24)/t18-/m1/s1.
What are the key properties of (7R)-3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7R)-3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 359.45 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-phenyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 94086021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).