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

C27H19F4N5O4S — CID 171902818

IUPAC2-[2,4-dioxo-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc5ccc(N6CC(F)(F)OC(F)(F)C6)cc45)C(=O)C3S2)c1
InChIInChI=1S/C27H19F4N5O4S/c1-39-17-5-3-14(9-32)19(7-17)22-8-20-23(41-22)24(37)36(25(38)34-20)21-11-33-10-15-2-4-16(6-18(15)21)35-12-26(28,29)40-27(30,31)13-35/h2-8,10-11,20,23H,12-13H2,1H3,(H,34,38)
InChIKeyIFQSTEXRGOJBPT-UHFFFAOYSA-N
MW585.54 g/mol
LogP4.72
Rot. Bonds4

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

2-[2,4-dioxo-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile (PubChem CID 171902818) has the molecular formula C27H19F4N5O4S and a molecular weight of 585.54 g/mol. Its IUPAC name is 2-[2,4-dioxo-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[2,4-dioxo-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
PubChem CID171902818
Molecular FormulaC27H19F4N5O4S
Molecular Weight585.54 g/mol
Exact Mass585.11
IUPAC Name2-[2,4-dioxo-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc5ccc(N6CC(F)(F)OC(F)(F)C6)cc45)C(=O)C3S2)c1
InChIInChI=1S/C27H19F4N5O4S/c1-39-17-5-3-14(9-32)19(7-17)22-8-20-23(41-22)24(37)36(25(38)34-20)21-11-33-10-15-2-4-16(6-18(15)21)35-12-26(28,29)40-27(30,31)13-35/h2-8,10-11,20,23H,12-13H2,1H3,(H,34,38)
InChIKeyIFQSTEXRGOJBPT-UHFFFAOYSA-N
XLogP4.72
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.54
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
The IUPAC name of 2-[2,4-dioxo-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile (CID 171902818) is 2-[2,4-dioxo-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[2,4-dioxo-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
The canonical SMILES for 2-[2,4-dioxo-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile is COc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc5ccc(N6CC(F)(F)OC(F)(F)C6)cc45)C(=O)C3S2)c1.
What is the InChIKey of 2-[2,4-dioxo-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
The InChIKey is IFQSTEXRGOJBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N5O4S/c1-39-17-5-3-14(9-32)19(7-17)22-8-20-23(41-22)24(37)36(25(38)34-20)21-11-33-10-15-2-4-16(6-18(15)21)35-12-26(28,29)40-27(30,31)13-35/h2-8,10-11,20,23H,12-13H2,1H3,(H,34,38).
What are the key properties of 2-[2,4-dioxo-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
2-[2,4-dioxo-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile has a molecular weight of 585.54 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile is sourced from PubChem (CID 171902818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).