4-[2-(4-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

C22H15N5OS — CID 24954621

IUPAC4-[2-(4-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccsc12
InChIInChI=1S/C22H15N5OS/c1-13-9-16(12-24)10-14(2)19(13)28-21-20-18(7-8-29-20)26-22(27-21)25-17-5-3-15(11-23)4-6-17/h3-10H,1-2H3,(H,25,26,27)
InChIKeyVYCWYKVKAISJPS-UHFFFAOYSA-N
MW397.46 g/mol
LogP5.59
Rot. Bonds4

About 4-[2-(4-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile

4-[2-(4-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 24954621) has the molecular formula C22H15N5OS and a molecular weight of 397.46 g/mol. Its IUPAC name is 4-[2-(4-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID24954621
Molecular FormulaC22H15N5OS
Molecular Weight397.46 g/mol
Exact Mass397.10
IUPAC Name4-[2-(4-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccsc12
InChIInChI=1S/C22H15N5OS/c1-13-9-16(12-24)10-14(2)19(13)28-21-20-18(7-8-29-20)26-22(27-21)25-17-5-3-15(11-23)4-6-17/h3-10H,1-2H3,(H,25,26,27)
InChIKeyVYCWYKVKAISJPS-UHFFFAOYSA-N
XLogP5.59
TPSA94.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.46
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-(4-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 24954621) is 4-[2-(4-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-(4-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-(4-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2ccsc12.
What is the InChIKey of 4-[2-(4-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The InChIKey is VYCWYKVKAISJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5OS/c1-13-9-16(12-24)10-14(2)19(13)28-21-20-18(7-8-29-20)26-22(27-21)25-17-5-3-15(11-23)4-6-17/h3-10H,1-2H3,(H,25,26,27).
What are the key properties of 4-[2-(4-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
4-[2-(4-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 397.46 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanoanilino)thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is sourced from PubChem (CID 24954621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).