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

C24H21NO6S2 — CID 95061887

IUPAC(7R)-3-(4-methoxyphenyl)sulfonyl-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC#CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(OC)cc4)csc32)cc1OC
InChIInChI=1S/C24H21NO6S2/c1-4-11-31-19-10-5-15(12-20(19)30-3)18-13-22(26)25-23-21(14-32-24(18)23)33(27,28)17-8-6-16(29-2)7-9-17/h1,5-10,12,14,18H,11,13H2,2-3H3,(H,25,26)/t18-/m1/s1
InChIKeyXPISUYYZTHIFED-GOSISDBHSA-N
MW483.57 g/mol
LogP4.08
Rot. Bonds7

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

(7R)-3-(4-methoxyphenyl)sulfonyl-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95061887) has the molecular formula C24H21NO6S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is (7R)-3-(4-methoxyphenyl)sulfonyl-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7R)-3-(4-methoxyphenyl)sulfonyl-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID95061887
Molecular FormulaC24H21NO6S2
Molecular Weight483.57 g/mol
Exact Mass483.08
IUPAC Name(7R)-3-(4-methoxyphenyl)sulfonyl-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC#CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(OC)cc4)csc32)cc1OC
InChIInChI=1S/C24H21NO6S2/c1-4-11-31-19-10-5-15(12-20(19)30-3)18-13-22(26)25-23-21(14-32-24(18)23)33(27,28)17-8-6-16(29-2)7-9-17/h1,5-10,12,14,18H,11,13H2,2-3H3,(H,25,26)/t18-/m1/s1
InChIKeyXPISUYYZTHIFED-GOSISDBHSA-N
XLogP4.08
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047362
(7S)-7-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061881
(7S)-7-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061870
(7R)-3-(4-methoxyphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061867
3-(4-methoxyphenyl)sulfonyl-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047454
3-(4-methoxyphenyl)sulfonyl-7-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047463
(7S)-3-(benzenesulfonyl)-7-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061542
(7R)-3-(4-chlorophenyl)sulfonyl-7-(3-methoxy-4-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061819
(7S)-7-[3-methoxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061707
7-(4-ethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047450
2-[2-methoxy-4-[(7R)-3-(4-methylphenyl)sulfonyl-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]phenoxy]acetamide
CID 95061698
(7S)-7-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055221

Frequently Asked Questions

What is the IUPAC name of (7R)-3-(4-methoxyphenyl)sulfonyl-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7R)-3-(4-methoxyphenyl)sulfonyl-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95061887) is (7R)-3-(4-methoxyphenyl)sulfonyl-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)-3-(4-methoxyphenyl)sulfonyl-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7R)-3-(4-methoxyphenyl)sulfonyl-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)Nc3c(S(=O)(=O)c4ccc(OC)cc4)csc32)cc1OC.
What is the InChIKey of (7R)-3-(4-methoxyphenyl)sulfonyl-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is XPISUYYZTHIFED-GOSISDBHSA-N. The full InChI is InChI=1S/C24H21NO6S2/c1-4-11-31-19-10-5-15(12-20(19)30-3)18-13-22(26)25-23-21(14-32-24(18)23)33(27,28)17-8-6-16(29-2)7-9-17/h1,5-10,12,14,18H,11,13H2,2-3H3,(H,25,26)/t18-/m1/s1.
What are the key properties of (7R)-3-(4-methoxyphenyl)sulfonyl-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7R)-3-(4-methoxyphenyl)sulfonyl-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 483.57 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-(4-methoxyphenyl)sulfonyl-7-(3-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95061887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).