2-[3-[6-(difluoromethyl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile

C24H16F2N4O3S — CID 171902812

IUPAC2-[3-[6-(difluoromethyl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc5ccc(C(F)F)cc45)C(=O)C3S2)c1
InChIInChI=1S/C24H16F2N4O3S/c1-33-15-5-4-13(9-27)17(7-15)20-8-18-21(34-20)23(31)30(24(32)29-18)19-11-28-10-14-3-2-12(22(25)26)6-16(14)19/h2-8,10-11,18,21-22H,1H3,(H,29,32)
InChIKeyPHQOLMBVRRFCLE-UHFFFAOYSA-N
MW478.48 g/mol
LogP4.63
Rot. Bonds4

About 2-[3-[6-(difluoromethyl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile

2-[3-[6-(difluoromethyl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile (PubChem CID 171902812) has the molecular formula C24H16F2N4O3S and a molecular weight of 478.48 g/mol. Its IUPAC name is 2-[3-[6-(difluoromethyl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[3-[6-(difluoromethyl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
PubChem CID171902812
Molecular FormulaC24H16F2N4O3S
Molecular Weight478.48 g/mol
Exact Mass478.09
IUPAC Name2-[3-[6-(difluoromethyl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc5ccc(C(F)F)cc45)C(=O)C3S2)c1
InChIInChI=1S/C24H16F2N4O3S/c1-33-15-5-4-13(9-27)17(7-15)20-8-18-21(34-20)23(31)30(24(32)29-18)19-11-28-10-14-3-2-12(22(25)26)6-16(14)19/h2-8,10-11,18,21-22H,1H3,(H,29,32)
InChIKeyPHQOLMBVRRFCLE-UHFFFAOYSA-N
XLogP4.63
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[6-(difluoromethyl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(difluoromethyl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
The IUPAC name of 2-[3-[6-(difluoromethyl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile (CID 171902812) is 2-[3-[6-(difluoromethyl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[3-[6-(difluoromethyl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
The canonical SMILES for 2-[3-[6-(difluoromethyl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile is COc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc5ccc(C(F)F)cc45)C(=O)C3S2)c1.
What is the InChIKey of 2-[3-[6-(difluoromethyl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
The InChIKey is PHQOLMBVRRFCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F2N4O3S/c1-33-15-5-4-13(9-27)17(7-15)20-8-18-21(34-20)23(31)30(24(32)29-18)19-11-28-10-14-3-2-12(22(25)26)6-16(14)19/h2-8,10-11,18,21-22H,1H3,(H,29,32).
What are the key properties of 2-[3-[6-(difluoromethyl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
2-[3-[6-(difluoromethyl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile has a molecular weight of 478.48 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(difluoromethyl)isoquinolin-4-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile is sourced from PubChem (CID 171902812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).