6-(2-chloro-4-fluoro-6-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione

C22H13ClFN3O2S — CID 170772409

IUPAC6-(2-chloro-4-fluoro-6-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cc(F)cc(Cl)c1-c1cc2[nH]c(=O)n(-c3cncc4ccccc34)c(=O)c2s1
InChIInChI=1S/C22H13ClFN3O2S/c1-11-6-13(24)7-15(23)19(11)18-8-16-20(30-18)21(28)27(22(29)26-16)17-10-25-9-12-4-2-3-5-14(12)17/h2-10H,1H3,(H,26,29)
InChIKeyRTPBZDZMJDPLGT-UHFFFAOYSA-N
MW437.88 g/mol
LogP5.06
Rot. Bonds2

About 6-(2-chloro-4-fluoro-6-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-4-fluoro-6-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 170772409) has the molecular formula C22H13ClFN3O2S and a molecular weight of 437.88 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-6-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-4-fluoro-6-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID170772409
Molecular FormulaC22H13ClFN3O2S
Molecular Weight437.88 g/mol
Exact Mass437.04
IUPAC Name6-(2-chloro-4-fluoro-6-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cc(F)cc(Cl)c1-c1cc2[nH]c(=O)n(-c3cncc4ccccc34)c(=O)c2s1
InChIInChI=1S/C22H13ClFN3O2S/c1-11-6-13(24)7-15(23)19(11)18-8-16-20(30-18)21(28)27(22(29)26-16)17-10-25-9-12-4-2-3-5-14(12)17/h2-10H,1H3,(H,26,29)
InChIKeyRTPBZDZMJDPLGT-UHFFFAOYSA-N
XLogP5.06
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.88
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluoro-6-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-4-fluoro-6-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 170772409) is 6-(2-chloro-4-fluoro-6-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chloro-4-fluoro-6-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-4-fluoro-6-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione is Cc1cc(F)cc(Cl)c1-c1cc2[nH]c(=O)n(-c3cncc4ccccc34)c(=O)c2s1.
What is the InChIKey of 6-(2-chloro-4-fluoro-6-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is RTPBZDZMJDPLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN3O2S/c1-11-6-13(24)7-15(23)19(11)18-8-16-20(30-18)21(28)27(22(29)26-16)17-10-25-9-12-4-2-3-5-14(12)17/h2-10H,1H3,(H,26,29).
What are the key properties of 6-(2-chloro-4-fluoro-6-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-4-fluoro-6-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 437.88 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluoro-6-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170772409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).