4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-naphthalen-2-ylthieno[2,3-d]pyrimidine

C25H19N3S — CID 2796294

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-naphthalen-2-ylthieno[2,3-d]pyrimidine
SMILESc1ccc2c(c1)CCN(c1ncnc3scc(-c4ccc5ccccc5c4)c13)C2
InChIInChI=1S/C25H19N3S/c1-3-7-19-13-20(10-9-17(19)5-1)22-15-29-25-23(22)24(26-16-27-25)28-12-11-18-6-2-4-8-21(18)14-28/h1-10,13,15-16H,11-12,14H2
InChIKeyOXWSYKBOJMHVQX-UHFFFAOYSA-N
MW393.52 g/mol
LogP6.07
Rot. Bonds2

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-naphthalen-2-ylthieno[2,3-d]pyrimidine

4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-naphthalen-2-ylthieno[2,3-d]pyrimidine (PubChem CID 2796294) has the molecular formula C25H19N3S and a molecular weight of 393.52 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-naphthalen-2-ylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-naphthalen-2-ylthieno[2,3-d]pyrimidine
PubChem CID2796294
Molecular FormulaC25H19N3S
Molecular Weight393.52 g/mol
Exact Mass393.13
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-naphthalen-2-ylthieno[2,3-d]pyrimidine
SMILESc1ccc2c(c1)CCN(c1ncnc3scc(-c4ccc5ccccc5c4)c13)C2
InChIInChI=1S/C25H19N3S/c1-3-7-19-13-20(10-9-17(19)5-1)22-15-29-25-23(22)24(26-16-27-25)28-12-11-18-6-2-4-8-21(18)14-28/h1-10,13,15-16H,11-12,14H2
InChIKeyOXWSYKBOJMHVQX-UHFFFAOYSA-N
XLogP6.07
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.52
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-naphthalen-2-ylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-naphthalen-2-ylthieno[2,3-d]pyrimidine (CID 2796294) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-naphthalen-2-ylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-naphthalen-2-ylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-naphthalen-2-ylthieno[2,3-d]pyrimidine is c1ccc2c(c1)CCN(c1ncnc3scc(-c4ccc5ccccc5c4)c13)C2.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-naphthalen-2-ylthieno[2,3-d]pyrimidine?
The InChIKey is OXWSYKBOJMHVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3S/c1-3-7-19-13-20(10-9-17(19)5-1)22-15-29-25-23(22)24(26-16-27-25)28-12-11-18-6-2-4-8-21(18)14-28/h1-10,13,15-16H,11-12,14H2.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-naphthalen-2-ylthieno[2,3-d]pyrimidine?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-naphthalen-2-ylthieno[2,3-d]pyrimidine has a molecular weight of 393.52 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-naphthalen-2-ylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 2796294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).