3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C24H16ClFN4O2S — CID 171903375

IUPAC3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCN1C(=O)N(c2cncc3ccccc23)C(=O)C2SC(c3cc(F)ccc3Cl)=CC21
InChIInChI=1S/C24H16ClFN4O2S/c25-18-7-6-15(26)10-17(18)21-11-19-22(33-21)23(31)30(24(32)29(19)9-3-8-27)20-13-28-12-14-4-1-2-5-16(14)20/h1-2,4-7,10-13,19,22H,3,9H2
InChIKeyRIBNPIDXCYLUAB-UHFFFAOYSA-N
MW478.94 g/mol
LogP5.23
Rot. Bonds4

About 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903375) has the molecular formula C24H16ClFN4O2S and a molecular weight of 478.94 g/mol. Its IUPAC name is 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID171903375
Molecular FormulaC24H16ClFN4O2S
Molecular Weight478.94 g/mol
Exact Mass478.07
IUPAC Name3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESN#CCCN1C(=O)N(c2cncc3ccccc23)C(=O)C2SC(c3cc(F)ccc3Cl)=CC21
InChIInChI=1S/C24H16ClFN4O2S/c25-18-7-6-15(26)10-17(18)21-11-19-22(33-21)23(31)30(24(32)29(19)9-3-8-27)20-13-28-12-14-4-1-2-5-16(14)20/h1-2,4-7,10-13,19,22H,3,9H2
InChIKeyRIBNPIDXCYLUAB-UHFFFAOYSA-N
XLogP5.23
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.94
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903375) is 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is N#CCCN1C(=O)N(c2cncc3ccccc23)C(=O)C2SC(c3cc(F)ccc3Cl)=CC21.
What is the InChIKey of 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is RIBNPIDXCYLUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN4O2S/c25-18-7-6-15(26)10-17(18)21-11-19-22(33-21)23(31)30(24(32)29(19)9-3-8-27)20-13-28-12-14-4-1-2-5-16(14)20/h1-2,4-7,10-13,19,22H,3,9H2.
What are the key properties of 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 478.94 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).