1-[2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one

C27H23N3O2S — CID 53301460

IUPAC1-[2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one
SMILESCOc1ncc(-c2ccc(N3C(c4ccsc4)=Cc4ccccc4C3CC(C)=O)cc2)cn1
InChIInChI=1S/C27H23N3O2S/c1-18(31)13-26-24-6-4-3-5-20(24)14-25(21-11-12-33-17-21)30(26)23-9-7-19(8-10-23)22-15-28-27(32-2)29-16-22/h3-12,14-17,26H,13H2,1-2H3
InChIKeyPSKFSJNDPYPKPJ-UHFFFAOYSA-N
MW453.57 g/mol
LogP6.25
Rot. Bonds6

About 1-[2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one

1-[2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one (PubChem CID 53301460) has the molecular formula C27H23N3O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 1-[2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one
PubChem CID53301460
Molecular FormulaC27H23N3O2S
Molecular Weight453.57 g/mol
Exact Mass453.15
IUPAC Name1-[2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one
SMILESCOc1ncc(-c2ccc(N3C(c4ccsc4)=Cc4ccccc4C3CC(C)=O)cc2)cn1
InChIInChI=1S/C27H23N3O2S/c1-18(31)13-26-24-6-4-3-5-20(24)14-25(21-11-12-33-17-21)30(26)23-9-7-19(8-10-23)22-15-28-27(32-2)29-16-22/h3-12,14-17,26H,13H2,1-2H3
InChIKeyPSKFSJNDPYPKPJ-UHFFFAOYSA-N
XLogP6.25
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one?
The IUPAC name of 1-[2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one (CID 53301460) is 1-[2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one.
What is the SMILES notation for 1-[2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one?
The canonical SMILES for 1-[2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one is COc1ncc(-c2ccc(N3C(c4ccsc4)=Cc4ccccc4C3CC(C)=O)cc2)cn1.
What is the InChIKey of 1-[2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one?
The InChIKey is PSKFSJNDPYPKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2S/c1-18(31)13-26-24-6-4-3-5-20(24)14-25(21-11-12-33-17-21)30(26)23-9-7-19(8-10-23)22-15-28-27(32-2)29-16-22/h3-12,14-17,26H,13H2,1-2H3.
What are the key properties of 1-[2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one?
1-[2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one has a molecular weight of 453.57 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-methoxypyrimidin-5-yl)phenyl]-3-thiophen-3-yl-1H-isoquinolin-1-yl]propan-2-one is sourced from PubChem (CID 53301460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).