3-(8-chloroisoquinolin-4-yl)-6-(2-chloro-5-methoxyphenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione

C22H13Cl2N3O3S — CID 170773505

IUPAC3-(8-chloroisoquinolin-4-yl)-6-(2-chloro-5-methoxyphenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(-c2cc3[nH]c(=O)n(-c4cncc5c(Cl)cccc45)c(=O)c3s2)c1
InChIInChI=1S/C22H13Cl2N3O3S/c1-30-11-5-6-16(24)13(7-11)19-8-17-20(31-19)21(28)27(22(29)26-17)18-10-25-9-14-12(18)3-2-4-15(14)23/h2-10H,1H3,(H,26,29)
InChIKeySMKABEUAFCVJMG-UHFFFAOYSA-N
MW470.34 g/mol
LogP5.27
Rot. Bonds3

About 3-(8-chloroisoquinolin-4-yl)-6-(2-chloro-5-methoxyphenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione

3-(8-chloroisoquinolin-4-yl)-6-(2-chloro-5-methoxyphenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 170773505) has the molecular formula C22H13Cl2N3O3S and a molecular weight of 470.34 g/mol. Its IUPAC name is 3-(8-chloroisoquinolin-4-yl)-6-(2-chloro-5-methoxyphenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(8-chloroisoquinolin-4-yl)-6-(2-chloro-5-methoxyphenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID170773505
Molecular FormulaC22H13Cl2N3O3S
Molecular Weight470.34 g/mol
Exact Mass469.01
IUPAC Name3-(8-chloroisoquinolin-4-yl)-6-(2-chloro-5-methoxyphenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(-c2cc3[nH]c(=O)n(-c4cncc5c(Cl)cccc45)c(=O)c3s2)c1
InChIInChI=1S/C22H13Cl2N3O3S/c1-30-11-5-6-16(24)13(7-11)19-8-17-20(31-19)21(28)27(22(29)26-17)18-10-25-9-14-12(18)3-2-4-15(14)23/h2-10H,1H3,(H,26,29)
InChIKeySMKABEUAFCVJMG-UHFFFAOYSA-N
XLogP5.27
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.34
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2-chloro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170772922
6-(2-chloro-5-methoxyphenyl)-3-[6-(2,2,6,6-tetrafluoromorpholin-4-yl)isoquinolin-4-yl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170772449
3-isoquinolin-4-yl-6-(5-methoxy-2-methyl-3-pyridinyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170773667
7-(2-chloro-5-methoxyphenyl)-3-(6-fluoroisoquinolin-4-yl)-1H-quinazoline-2,4-dione
CID 170773583
6-(2-chlorophenyl)-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170772577
6-(4-fluoro-2-propan-2-yloxyphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170773671
7-(2-chloro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-1H-quinazoline-2,4-dione
CID 170772816
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170773078
3-[1-[5-[[3-chloro-2-(3-isoquinolin-4-yl-2,4-dioxo-1H-quinazolin-7-yl)phenoxy]methyl]pyridazin-4-yl]isoquinolin-4-yl]-7-(2-chloro-5-methoxyphenyl)-1H-quinazoline-2,4-dione
CID 174320628
4-(3-isoquinolin-4-yl-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)pyridine-3-carbonitrile
CID 170773511
7-(2-chloro-5-methoxyphenyl)-3-[6-(3-methoxyazetidin-1-yl)isoquinolin-4-yl]-1H-quinazoline-2,4-dione
CID 170772920
7-(2-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 170772575

Frequently Asked Questions

What is the IUPAC name of 3-(8-chloroisoquinolin-4-yl)-6-(2-chloro-5-methoxyphenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(8-chloroisoquinolin-4-yl)-6-(2-chloro-5-methoxyphenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 170773505) is 3-(8-chloroisoquinolin-4-yl)-6-(2-chloro-5-methoxyphenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(8-chloroisoquinolin-4-yl)-6-(2-chloro-5-methoxyphenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(8-chloroisoquinolin-4-yl)-6-(2-chloro-5-methoxyphenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1ccc(Cl)c(-c2cc3[nH]c(=O)n(-c4cncc5c(Cl)cccc45)c(=O)c3s2)c1.
What is the InChIKey of 3-(8-chloroisoquinolin-4-yl)-6-(2-chloro-5-methoxyphenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is SMKABEUAFCVJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2N3O3S/c1-30-11-5-6-16(24)13(7-11)19-8-17-20(31-19)21(28)27(22(29)26-17)18-10-25-9-14-12(18)3-2-4-15(14)23/h2-10H,1H3,(H,26,29).
What are the key properties of 3-(8-chloroisoquinolin-4-yl)-6-(2-chloro-5-methoxyphenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-(8-chloroisoquinolin-4-yl)-6-(2-chloro-5-methoxyphenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 470.34 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloroisoquinolin-4-yl)-6-(2-chloro-5-methoxyphenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170773505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).