(7R)-7-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C21H17NO4S — CID 92715947

IUPAC(7R)-7-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCOc1ccccc1-c1csc2c1NC(=O)C[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17NO4S/c1-24-16-5-3-2-4-13(16)15-10-27-21-14(9-19(23)22-20(15)21)12-6-7-17-18(8-12)26-11-25-17/h2-8,10,14H,9,11H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyUNAYFCMSARKKDF-CQSZACIVSA-N
MW379.44 g/mol
LogP4.63
Rot. Bonds3

About (7R)-7-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

(7R)-7-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 92715947) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is (7R)-7-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(7R)-7-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID92715947
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name(7R)-7-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCOc1ccccc1-c1csc2c1NC(=O)C[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17NO4S/c1-24-16-5-3-2-4-13(16)15-10-27-21-14(9-19(23)22-20(15)21)12-6-7-17-18(8-12)26-11-25-17/h2-8,10,14H,9,11H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyUNAYFCMSARKKDF-CQSZACIVSA-N
XLogP4.63
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of (7R)-7-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 92715947) is (7R)-7-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for (7R)-7-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for (7R)-7-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is COc1ccccc1-c1csc2c1NC(=O)C[C@@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of (7R)-7-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is UNAYFCMSARKKDF-CQSZACIVSA-N. The full InChI is InChI=1S/C21H17NO4S/c1-24-16-5-3-2-4-13(16)15-10-27-21-14(9-19(23)22-20(15)21)12-6-7-17-18(8-12)26-11-25-17/h2-8,10,14H,9,11H2,1H3,(H,22,23)/t14-/m1/s1.
What are the key properties of (7R)-7-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
(7R)-7-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 379.44 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 92715947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).