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

C24H23NO5S2 — CID 95061765

IUPAC(7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC=CCOc1cc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)ccc1OC
InChIInChI=1S/C24H23NO5S2/c1-4-11-30-20-12-16(7-10-19(20)29-3)18-13-22(26)25-23-21(14-31-24(18)23)32(27,28)17-8-5-15(2)6-9-17/h4-10,12,14,18H,1,11,13H2,2-3H3,(H,25,26)/t18-/m0/s1
InChIKeyPHBUPITZJGRKLB-SFHVURJKSA-N
MW469.58 g/mol
LogP4.94
Rot. Bonds7

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

(7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95061765) has the molecular formula C24H23NO5S2 and a molecular weight of 469.58 g/mol. Its IUPAC name is (7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID95061765
Molecular FormulaC24H23NO5S2
Molecular Weight469.58 g/mol
Exact Mass469.10
IUPAC Name(7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC=CCOc1cc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)ccc1OC
InChIInChI=1S/C24H23NO5S2/c1-4-11-30-20-12-16(7-10-19(20)29-3)18-13-22(26)25-23-21(14-31-24(18)23)32(27,28)17-8-5-15(2)6-9-17/h4-10,12,14,18H,1,11,13H2,2-3H3,(H,25,26)/t18-/m0/s1
InChIKeyPHBUPITZJGRKLB-SFHVURJKSA-N
XLogP4.94
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)sulfonyl-7-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047463
7-(3-methoxy-4-prop-2-enoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047521
(7R)-7-(4-methoxy-3-propan-2-yloxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061772
(7S)-3-(4-methylphenyl)sulfonyl-7-(3-prop-2-enoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95055258
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-[3-methoxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061707
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-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061870
(7S)-7-(4-cyclopentyloxy-3-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061747
(7S)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061688
(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-(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 (7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95061765) is (7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is C=CCOc1cc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)ccc1OC.
What is the InChIKey of (7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is PHBUPITZJGRKLB-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23NO5S2/c1-4-11-30-20-12-16(7-10-19(20)29-3)18-13-22(26)25-23-21(14-31-24(18)23)32(27,28)17-8-5-15(2)6-9-17/h4-10,12,14,18H,1,11,13H2,2-3H3,(H,25,26)/t18-/m0/s1.
What are the key properties of (7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 469.58 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-methoxy-3-prop-2-enoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95061765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).