2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetonitrile

C24H14ClFN4O3S — CID 170773071

IUPAC2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetonitrile
SMILESCOc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4ccccc24)c(=O)n3CC#N)c(Cl)cc1F
InChIInChI=1S/C24H14ClFN4O3S/c1-33-20-8-15(16(25)9-17(20)26)21-10-18-22(34-21)23(31)30(24(32)29(18)7-6-27)19-12-28-11-13-4-2-3-5-14(13)19/h2-5,8-12H,7H2,1H3
InChIKeyDYFNOAILJJVVME-UHFFFAOYSA-N
MW492.92 g/mol
LogP4.75
Rot. Bonds4

About 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetonitrile

2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetonitrile (PubChem CID 170773071) has the molecular formula C24H14ClFN4O3S and a molecular weight of 492.92 g/mol. Its IUPAC name is 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetonitrile
PubChem CID170773071
Molecular FormulaC24H14ClFN4O3S
Molecular Weight492.92 g/mol
Exact Mass492.05
IUPAC Name2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetonitrile
SMILESCOc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4ccccc24)c(=O)n3CC#N)c(Cl)cc1F
InChIInChI=1S/C24H14ClFN4O3S/c1-33-20-8-15(16(25)9-17(20)26)21-10-18-22(34-21)23(31)30(24(32)29(18)7-6-27)19-12-28-11-13-4-2-3-5-14(13)19/h2-5,8-12H,7H2,1H3
InChIKeyDYFNOAILJJVVME-UHFFFAOYSA-N
XLogP4.75
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetonitrile?
The IUPAC name of 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetonitrile (CID 170773071) is 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetonitrile?
The canonical SMILES for 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetonitrile is COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4ccccc24)c(=O)n3CC#N)c(Cl)cc1F.
What is the InChIKey of 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetonitrile?
The InChIKey is DYFNOAILJJVVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClFN4O3S/c1-33-20-8-15(16(25)9-17(20)26)21-10-18-22(34-21)23(31)30(24(32)29(18)7-6-27)19-12-28-11-13-4-2-3-5-14(13)19/h2-5,8-12H,7H2,1H3.
What are the key properties of 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetonitrile?
2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetonitrile has a molecular weight of 492.92 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 170773071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).