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

C22H13ClFN3O3S — CID 170772205

IUPAC6-(2-chloro-5-methoxyphenyl)-3-(8-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(-c2cc3[nH]c(=O)n(-c4cncc5c(F)cccc45)c(=O)c3s2)c1
InChIInChI=1S/C22H13ClFN3O3S/c1-30-11-5-6-15(23)13(7-11)19-8-17-20(31-19)21(28)27(22(29)26-17)18-10-25-9-14-12(18)3-2-4-16(14)24/h2-10H,1H3,(H,26,29)
InChIKeyGEYFEOXAGFIRCR-UHFFFAOYSA-N
MW453.88 g/mol
LogP4.76
Rot. Bonds3

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

6-(2-chloro-5-methoxyphenyl)-3-(8-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 170772205) has the molecular formula C22H13ClFN3O3S and a molecular weight of 453.88 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxyphenyl)-3-(8-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-5-methoxyphenyl)-3-(8-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID170772205
Molecular FormulaC22H13ClFN3O3S
Molecular Weight453.88 g/mol
Exact Mass453.04
IUPAC Name6-(2-chloro-5-methoxyphenyl)-3-(8-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(-c2cc3[nH]c(=O)n(-c4cncc5c(F)cccc45)c(=O)c3s2)c1
InChIInChI=1S/C22H13ClFN3O3S/c1-30-11-5-6-15(23)13(7-11)19-8-17-20(31-19)21(28)27(22(29)26-17)18-10-25-9-14-12(18)3-2-4-16(14)24/h2-10H,1H3,(H,26,29)
InChIKeyGEYFEOXAGFIRCR-UHFFFAOYSA-N
XLogP4.76
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-Chloro-2-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-4H-9-thia-2,4,5-triaza-fluorene-1,3-dione
CID 10624665
US20240116946, Example 340
CID 171902928
US20240116946, Example 444
CID 171903026
US20240116946, Example 445
CID 171903027
US20240116946, Example 482
CID 171903052
US20240116946, Example 513
CID 171903080
US20240116946, Example 560
CID 171903123
US20240116946, Example 580
CID 171903139
US20240116946, Example 585
CID 171903144
US20240116946, Example 1056
CID 171903170
US20240116946, Example 623
CID 171903182
US20240116946, Example 649
CID 171903197

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-(8-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-(8-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 170772205) is 6-(2-chloro-5-methoxyphenyl)-3-(8-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chloro-5-methoxyphenyl)-3-(8-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-5-methoxyphenyl)-3-(8-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1ccc(Cl)c(-c2cc3[nH]c(=O)n(-c4cncc5c(F)cccc45)c(=O)c3s2)c1.
What is the InChIKey of 6-(2-chloro-5-methoxyphenyl)-3-(8-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is GEYFEOXAGFIRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN3O3S/c1-30-11-5-6-15(23)13(7-11)19-8-17-20(31-19)21(28)27(22(29)26-17)18-10-25-9-14-12(18)3-2-4-16(14)24/h2-10H,1H3,(H,26,29).
What are the key properties of 6-(2-chloro-5-methoxyphenyl)-3-(8-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-5-methoxyphenyl)-3-(8-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 453.88 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-methoxyphenyl)-3-(8-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170772205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).