3-(4-chlorophenyl)-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C22H20ClNO2S — CID 22587180

IUPAC3-(4-chlorophenyl)-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCC(C)Oc1ccc(C2CC(=O)Nc3c(-c4ccc(Cl)cc4)csc32)cc1
InChIInChI=1S/C22H20ClNO2S/c1-13(2)26-17-9-5-14(6-10-17)18-11-20(25)24-21-19(12-27-22(18)21)15-3-7-16(23)8-4-15/h3-10,12-13,18H,11H2,1-2H3,(H,24,25)
InChIKeyNVRPIJJBOCOFEB-UHFFFAOYSA-N
MW397.93 g/mol
LogP6.33
Rot. Bonds4

About 3-(4-chlorophenyl)-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

3-(4-chlorophenyl)-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 22587180) has the molecular formula C22H20ClNO2S and a molecular weight of 397.93 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID22587180
Molecular FormulaC22H20ClNO2S
Molecular Weight397.93 g/mol
Exact Mass397.09
IUPAC Name3-(4-chlorophenyl)-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCC(C)Oc1ccc(C2CC(=O)Nc3c(-c4ccc(Cl)cc4)csc32)cc1
InChIInChI=1S/C22H20ClNO2S/c1-13(2)26-17-9-5-14(6-10-17)18-11-20(25)24-21-19(12-27-22(18)21)15-3-7-16(23)8-4-15/h3-10,12-13,18H,11H2,1-2H3,(H,24,25)
InChIKeyNVRPIJJBOCOFEB-UHFFFAOYSA-N
XLogP6.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.93
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of 3-(4-chlorophenyl)-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 22587180) is 3-(4-chlorophenyl)-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 3-(4-chlorophenyl)-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is CC(C)Oc1ccc(C2CC(=O)Nc3c(-c4ccc(Cl)cc4)csc32)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is NVRPIJJBOCOFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO2S/c1-13(2)26-17-9-5-14(6-10-17)18-11-20(25)24-21-19(12-27-22(18)21)15-3-7-16(23)8-4-15/h3-10,12-13,18H,11H2,1-2H3,(H,24,25).
What are the key properties of 3-(4-chlorophenyl)-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
3-(4-chlorophenyl)-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 397.93 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-(4-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 22587180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).