(7S)-7-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C23H23NO6S2 — CID 95061881

IUPAC(7S)-7-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(OC)cc4)csc32)cc1OC
InChIInChI=1S/C23H23NO6S2/c1-4-30-18-10-5-14(11-19(18)29-3)17-12-21(25)24-22-20(13-31-23(17)22)32(26,27)16-8-6-15(28-2)7-9-16/h5-11,13,17H,4,12H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyXSDBYDRNLQTTGU-KRWDZBQOSA-N
MW473.57 g/mol
LogP4.47
Rot. Bonds7

About (7S)-7-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

(7S)-7-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95061881) has the molecular formula C23H23NO6S2 and a molecular weight of 473.57 g/mol. Its IUPAC name is (7S)-7-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-7-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID95061881
Molecular FormulaC23H23NO6S2
Molecular Weight473.57 g/mol
Exact Mass473.10
IUPAC Name(7S)-7-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(OC)cc4)csc32)cc1OC
InChIInChI=1S/C23H23NO6S2/c1-4-30-18-10-5-14(11-19(18)29-3)17-12-21(25)24-22-20(13-31-23(17)22)32(26,27)16-8-6-15(28-2)7-9-16/h5-11,13,17H,4,12H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyXSDBYDRNLQTTGU-KRWDZBQOSA-N
XLogP4.47
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-7-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061870
(7S)-3-(benzenesulfonyl)-7-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061542
(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
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-(4-ethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047450
(7R)-3-(4-chlorophenyl)sulfonyl-7-(3,4-diethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061828
(7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061996
(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-ethoxy-4-propoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061688
(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
7-(3,4-diethoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047524

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7S)-7-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95061881) is (7S)-7-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7S)-7-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7S)-7-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is CCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(OC)cc4)csc32)cc1OC.
What is the InChIKey of (7S)-7-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is XSDBYDRNLQTTGU-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23NO6S2/c1-4-30-18-10-5-14(11-19(18)29-3)17-12-21(25)24-22-20(13-31-23(17)22)32(26,27)16-8-6-15(28-2)7-9-16/h5-11,13,17H,4,12H2,1-3H3,(H,24,25)/t17-/m0/s1.
What are the key properties of (7S)-7-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7S)-7-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 473.57 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95061881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).