2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]acetonitrile

C16H13N3OS — CID 9108653

IUPAC2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]acetonitrile
SMILESCc1sc2ncnc(Oc3ccc(CC#N)cc3)c2c1C
InChIInChI=1S/C16H13N3OS/c1-10-11(2)21-16-14(10)15(18-9-19-16)20-13-5-3-12(4-6-13)7-8-17/h3-6,9H,7H2,1-2H3
InChIKeyOSRTVMBOCPCOIQ-UHFFFAOYSA-N
MW295.37 g/mol
LogP4.17
Rot. Bonds3

About 2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]acetonitrile

2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]acetonitrile (PubChem CID 9108653) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]acetonitrile
PubChem CID9108653
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]acetonitrile
SMILESCc1sc2ncnc(Oc3ccc(CC#N)cc3)c2c1C
InChIInChI=1S/C16H13N3OS/c1-10-11(2)21-16-14(10)15(18-9-19-16)20-13-5-3-12(4-6-13)7-8-17/h3-6,9H,7H2,1-2H3
InChIKeyOSRTVMBOCPCOIQ-UHFFFAOYSA-N
XLogP4.17
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]acetonitrile?
The IUPAC name of 2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]acetonitrile (CID 9108653) is 2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]acetonitrile.
What is the SMILES notation for 2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]acetonitrile?
The canonical SMILES for 2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]acetonitrile is Cc1sc2ncnc(Oc3ccc(CC#N)cc3)c2c1C.
What is the InChIKey of 2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]acetonitrile?
The InChIKey is OSRTVMBOCPCOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c1-10-11(2)21-16-14(10)15(18-9-19-16)20-13-5-3-12(4-6-13)7-8-17/h3-6,9H,7H2,1-2H3.
What are the key properties of 2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]acetonitrile?
2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]acetonitrile has a molecular weight of 295.37 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxyphenyl]acetonitrile is sourced from PubChem (CID 9108653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).