4-phenyl-3-[1-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one

C23H17N3O2S — CID 118131235

IUPAC4-phenyl-3-[1-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one
SMILESCC(Nc1ncnc2ccsc12)c1oc(=O)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C23H17N3O2S/c1-14(26-22-21-18(11-12-29-21)24-13-25-22)20-19(15-7-3-2-4-8-15)16-9-5-6-10-17(16)23(27)28-20/h2-14H,1H3,(H,24,25,26)
InChIKeyJIWLVQUZNRWLJR-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.64
Rot. Bonds4

About 4-phenyl-3-[1-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one

4-phenyl-3-[1-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one (PubChem CID 118131235) has the molecular formula C23H17N3O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is 4-phenyl-3-[1-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one.

Molecular Properties

Compound Name4-phenyl-3-[1-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one
PubChem CID118131235
Molecular FormulaC23H17N3O2S
Molecular Weight399.48 g/mol
Exact Mass399.10
IUPAC Name4-phenyl-3-[1-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one
SMILESCC(Nc1ncnc2ccsc12)c1oc(=O)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C23H17N3O2S/c1-14(26-22-21-18(11-12-29-21)24-13-25-22)20-19(15-7-3-2-4-8-15)16-9-5-6-10-17(16)23(27)28-20/h2-14H,1H3,(H,24,25,26)
InChIKeyJIWLVQUZNRWLJR-UHFFFAOYSA-N
XLogP5.64
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[1-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one?
The IUPAC name of 4-phenyl-3-[1-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one (CID 118131235) is 4-phenyl-3-[1-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one.
What is the SMILES notation for 4-phenyl-3-[1-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one?
The canonical SMILES for 4-phenyl-3-[1-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one is CC(Nc1ncnc2ccsc12)c1oc(=O)c2ccccc2c1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-[1-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one?
The InChIKey is JIWLVQUZNRWLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2S/c1-14(26-22-21-18(11-12-29-21)24-13-25-22)20-19(15-7-3-2-4-8-15)16-9-5-6-10-17(16)23(27)28-20/h2-14H,1H3,(H,24,25,26).
What are the key properties of 4-phenyl-3-[1-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one?
4-phenyl-3-[1-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one has a molecular weight of 399.48 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[1-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]isochromen-1-one is sourced from PubChem (CID 118131235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).