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

C24H21NO5S2 — CID 53047362

IUPAC7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC#CCOc1ccc(C2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)cc1OC
InChIInChI=1S/C24H21NO5S2/c1-4-11-30-19-10-7-16(12-20(19)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/h1,5-10,12,14,18H,11,13H2,2-3H3,(H,25,26)
InChIKeyCUZYXRAWKKSRSH-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.38
Rot. Bonds6

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

7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 53047362) has the molecular formula C24H21NO5S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID53047362
Molecular FormulaC24H21NO5S2
Molecular Weight467.57 g/mol
Exact Mass467.09
IUPAC Name7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESC#CCOc1ccc(C2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)cc1OC
InChIInChI=1S/C24H21NO5S2/c1-4-11-30-19-10-7-16(12-20(19)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/h1,5-10,12,14,18H,11,13H2,2-3H3,(H,25,26)
InChIKeyCUZYXRAWKKSRSH-UHFFFAOYSA-N
XLogP4.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of 7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 53047362) is 7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is C#CCOc1ccc(C2CC(=O)Nc3c(S(=O)(=O)c4ccc(C)cc4)csc32)cc1OC.
What is the InChIKey of 7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is CUZYXRAWKKSRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5S2/c1-4-11-30-19-10-7-16(12-20(19)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/h1,5-10,12,14,18H,11,13H2,2-3H3,(H,25,26).
What are the key properties of 7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 467.57 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxy-4-prop-2-ynoxyphenyl)-3-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 53047362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).