4-[(3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)methyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole

C28H30N2OS — CID 20964349

IUPAC4-[(3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)methyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole
SMILESCCc1c(C)sc2c1CCN(Cc1nc(-c3cccc(C)c3)oc1C)C2c1ccccc1
InChIInChI=1S/C28H30N2OS/c1-5-23-20(4)32-27-24(23)14-15-30(26(27)21-11-7-6-8-12-21)17-25-19(3)31-28(29-25)22-13-9-10-18(2)16-22/h6-13,16,26H,5,14-15,17H2,1-4H3
InChIKeyNSRSCNOXAQWSQX-UHFFFAOYSA-N
MW442.63 g/mol
LogP7.04
Rot. Bonds5

About 4-[(3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)methyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole

4-[(3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)methyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole (PubChem CID 20964349) has the molecular formula C28H30N2OS and a molecular weight of 442.63 g/mol. Its IUPAC name is 4-[(3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)methyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[(3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)methyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole
PubChem CID20964349
Molecular FormulaC28H30N2OS
Molecular Weight442.63 g/mol
Exact Mass442.21
IUPAC Name4-[(3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)methyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole
SMILESCCc1c(C)sc2c1CCN(Cc1nc(-c3cccc(C)c3)oc1C)C2c1ccccc1
InChIInChI=1S/C28H30N2OS/c1-5-23-20(4)32-27-24(23)14-15-30(26(27)21-11-7-6-8-12-21)17-25-19(3)31-28(29-25)22-13-9-10-18(2)16-22/h6-13,16,26H,5,14-15,17H2,1-4H3
InChIKeyNSRSCNOXAQWSQX-UHFFFAOYSA-N
XLogP7.04
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)methyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole?
The IUPAC name of 4-[(3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)methyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole (CID 20964349) is 4-[(3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)methyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-[(3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)methyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole?
The canonical SMILES for 4-[(3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)methyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole is CCc1c(C)sc2c1CCN(Cc1nc(-c3cccc(C)c3)oc1C)C2c1ccccc1.
What is the InChIKey of 4-[(3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)methyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole?
The InChIKey is NSRSCNOXAQWSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2OS/c1-5-23-20(4)32-27-24(23)14-15-30(26(27)21-11-7-6-8-12-21)17-25-19(3)31-28(29-25)22-13-9-10-18(2)16-22/h6-13,16,26H,5,14-15,17H2,1-4H3.
What are the key properties of 4-[(3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)methyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole?
4-[(3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)methyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole has a molecular weight of 442.63 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-2-methyl-7-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)methyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 20964349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).