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

C17H15NO3S — CID 42587676

IUPAC(7R)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC#CCOc1ccc([C@H]2CC(=O)Nc3ccsc32)cc1OC
InChIInChI=1S/C17H15NO3S/c1-3-7-21-14-5-4-11(9-15(14)20-2)12-10-16(19)18-13-6-8-22-17(12)13/h1,4-6,8-9,12H,7,10H2,2H3,(H,18,19)/t12-/m1/s1
InChIKeyHWGODMFQAQRUQK-GFCCVEGCSA-N
MW313.38 g/mol
LogP3.24
Rot. Bonds4

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

(7R)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 42587676) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (7R)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7R)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID42587676
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name(7R)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC#CCOc1ccc([C@H]2CC(=O)Nc3ccsc32)cc1OC
InChIInChI=1S/C17H15NO3S/c1-3-7-21-14-5-4-11(9-15(14)20-2)12-10-16(19)18-13-6-8-22-17(12)13/h1,4-6,8-9,12H,7,10H2,2H3,(H,18,19)/t12-/m1/s1
InChIKeyHWGODMFQAQRUQK-GFCCVEGCSA-N
XLogP3.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7R)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 42587676) is (7R)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7R)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7R)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is C#CCOc1ccc([C@H]2CC(=O)Nc3ccsc32)cc1OC.
What is the InChIKey of (7R)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is HWGODMFQAQRUQK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-3-7-21-14-5-4-11(9-15(14)20-2)12-10-16(19)18-13-6-8-22-17(12)13/h1,4-6,8-9,12H,7,10H2,2H3,(H,18,19)/t12-/m1/s1.
What are the key properties of (7R)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7R)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 313.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 42587676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).