ethane;molecular hydrogen;3-[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]-4H-1,2,4-oxadiazol-5-one

C23H21N3O3S — CID 143138109

IUPACethane;molecular hydrogen;3-[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC.O=c1[nH]c(-c2cc3c(Oc4ccc(-c5ccccc5)cc4)cncc3s2)no1.[H][H]
InChIInChI=1S/C21H13N3O3S.C2H6.H2/c25-21-23-20(24-27-21)18-10-16-17(11-22-12-19(16)28-18)26-15-8-6-14(7-9-15)13-4-2-1-3-5-13;1-2;/h1-12H,(H,23,24,25);1-2H3;1H
InChIKeyDWRBIMMWMLOYEH-UHFFFAOYSA-N
MW419.51 g/mol
LogP6.37
Rot. Bonds4

About ethane;molecular hydrogen;3-[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]-4H-1,2,4-oxadiazol-5-one

ethane;molecular hydrogen;3-[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 143138109) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is ethane;molecular hydrogen;3-[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Nameethane;molecular hydrogen;3-[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID143138109
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Nameethane;molecular hydrogen;3-[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC.O=c1[nH]c(-c2cc3c(Oc4ccc(-c5ccccc5)cc4)cncc3s2)no1.[H][H]
InChIInChI=1S/C21H13N3O3S.C2H6.H2/c25-21-23-20(24-27-21)18-10-16-17(11-22-12-19(16)28-18)26-15-8-6-14(7-9-15)13-4-2-1-3-5-13;1-2;/h1-12H,(H,23,24,25);1-2H3;1H
InChIKeyDWRBIMMWMLOYEH-UHFFFAOYSA-N
XLogP6.37
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;3-[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of ethane;molecular hydrogen;3-[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 143138109) is ethane;molecular hydrogen;3-[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for ethane;molecular hydrogen;3-[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for ethane;molecular hydrogen;3-[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]-4H-1,2,4-oxadiazol-5-one is CC.O=c1[nH]c(-c2cc3c(Oc4ccc(-c5ccccc5)cc4)cncc3s2)no1.[H][H].
What is the InChIKey of ethane;molecular hydrogen;3-[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is DWRBIMMWMLOYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O3S.C2H6.H2/c25-21-23-20(24-27-21)18-10-16-17(11-22-12-19(16)28-18)26-15-8-6-14(7-9-15)13-4-2-1-3-5-13;1-2;/h1-12H,(H,23,24,25);1-2H3;1H.
What are the key properties of ethane;molecular hydrogen;3-[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]-4H-1,2,4-oxadiazol-5-one?
ethane;molecular hydrogen;3-[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 419.51 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;3-[4-(4-phenylphenoxy)thieno[2,3-c]pyridin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 143138109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).