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

C22H21NO5S2 — CID 95061542

IUPAC(7S)-3-(benzenesulfonyl)-7-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccccc4)csc32)cc1OC
InChIInChI=1S/C22H21NO5S2/c1-3-28-17-10-9-14(11-18(17)27-2)16-12-20(24)23-21-19(13-29-22(16)21)30(25,26)15-7-5-4-6-8-15/h4-11,13,16H,3,12H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeySHNVRNNWLFHQOT-INIZCTEOSA-N
MW443.55 g/mol
LogP4.46
Rot. Bonds6

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

(7S)-3-(benzenesulfonyl)-7-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95061542) has the molecular formula C22H21NO5S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is (7S)-3-(benzenesulfonyl)-7-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-3-(benzenesulfonyl)-7-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID95061542
Molecular FormulaC22H21NO5S2
Molecular Weight443.55 g/mol
Exact Mass443.09
IUPAC Name(7S)-3-(benzenesulfonyl)-7-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccccc4)csc32)cc1OC
InChIInChI=1S/C22H21NO5S2/c1-3-28-17-10-9-14(11-18(17)27-2)16-12-20(24)23-21-19(13-29-22(16)21)30(25,26)15-7-5-4-6-8-15/h4-11,13,16H,3,12H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeySHNVRNNWLFHQOT-INIZCTEOSA-N
XLogP4.46
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(7S)-7-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061881
(7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061996
2-[4-[(7R)-3-(benzenesulfonyl)-5-oxo-6,7-dihydro-4H-thieno[3,2-b]pyridin-7-yl]-2-methoxyphenoxy]acetamide
CID 95061569
7-(3,4-diethoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53047524
(7R)-3-(4-chlorophenyl)sulfonyl-7-(3,4-diethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061828
(7R)-3-(4-chlorophenyl)sulfonyl-7-(3-methoxy-4-propoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061819
3-(benzenesulfonyl)-7-(3-ethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 53032354
(7S)-7-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061870
(7S)-7-(3-ethoxy-4-propoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061688
(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
(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

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(benzenesulfonyl)-7-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7S)-3-(benzenesulfonyl)-7-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95061542) is (7S)-3-(benzenesulfonyl)-7-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7S)-3-(benzenesulfonyl)-7-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7S)-3-(benzenesulfonyl)-7-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is CCOc1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccccc4)csc32)cc1OC.
What is the InChIKey of (7S)-3-(benzenesulfonyl)-7-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is SHNVRNNWLFHQOT-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21NO5S2/c1-3-28-17-10-9-14(11-18(17)27-2)16-12-20(24)23-21-19(13-29-22(16)21)30(25,26)15-7-5-4-6-8-15/h4-11,13,16H,3,12H2,1-2H3,(H,23,24)/t16-/m0/s1.
What are the key properties of (7S)-3-(benzenesulfonyl)-7-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7S)-3-(benzenesulfonyl)-7-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 443.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(benzenesulfonyl)-7-(4-ethoxy-3-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95061542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).