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

C23H23NO5S2 — CID 95061996

IUPAC(7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4cccc(C)c4)csc32)cc1OC
InChIInChI=1S/C23H23NO5S2/c1-4-29-18-9-8-15(11-19(18)28-3)17-12-21(25)24-22-20(13-30-23(17)22)31(26,27)16-7-5-6-14(2)10-16/h5-11,13,17H,4,12H2,1-3H3,(H,24,25)/t17-/m1/s1
InChIKeyGCGIIRXAZWCOHW-QGZVFWFLSA-N
MW457.57 g/mol
LogP4.77
Rot. Bonds6

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

(7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 95061996) has the molecular formula C23H23NO5S2 and a molecular weight of 457.57 g/mol. Its IUPAC name is (7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID95061996
Molecular FormulaC23H23NO5S2
Molecular Weight457.57 g/mol
Exact Mass457.10
IUPAC Name(7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4cccc(C)c4)csc32)cc1OC
InChIInChI=1S/C23H23NO5S2/c1-4-29-18-9-8-15(11-19(18)28-3)17-12-21(25)24-22-20(13-30-23(17)22)31(26,27)16-7-5-6-14(2)10-16/h5-11,13,17H,4,12H2,1-3H3,(H,24,25)/t17-/m1/s1
InChIKeyGCGIIRXAZWCOHW-QGZVFWFLSA-N
XLogP4.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 95061996) is (7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is CCOc1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4cccc(C)c4)csc32)cc1OC.
What is the InChIKey of (7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is GCGIIRXAZWCOHW-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23NO5S2/c1-4-29-18-9-8-15(11-19(18)28-3)17-12-21(25)24-22-20(13-30-23(17)22)31(26,27)16-7-5-6-14(2)10-16/h5-11,13,17H,4,12H2,1-3H3,(H,24,25)/t17-/m1/s1.
What are the key properties of (7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 457.57 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(4-ethoxy-3-methoxyphenyl)-3-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 95061996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).