6-(2-chlorophenyl)-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione

C21H16ClN3O2S — CID 170772577

IUPAC6-(2-chlorophenyl)-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2cc(-c3ccccc3Cl)sc2c(=O)n1-c1cncc2c1CCCC2
InChIInChI=1S/C21H16ClN3O2S/c22-15-8-4-3-7-14(15)18-9-16-19(28-18)20(26)25(21(27)24-16)17-11-23-10-12-5-1-2-6-13(12)17/h3-4,7-11H,1-2,5-6H2,(H,24,27)
InChIKeyDPVRGPWUHSECDG-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.33
Rot. Bonds2

About 6-(2-chlorophenyl)-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chlorophenyl)-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 170772577) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID170772577
Molecular FormulaC21H16ClN3O2S
Molecular Weight409.90 g/mol
Exact Mass409.07
IUPAC Name6-(2-chlorophenyl)-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2cc(-c3ccccc3Cl)sc2c(=O)n1-c1cncc2c1CCCC2
InChIInChI=1S/C21H16ClN3O2S/c22-15-8-4-3-7-14(15)18-9-16-19(28-18)20(26)25(21(27)24-16)17-11-23-10-12-5-1-2-6-13(12)17/h3-4,7-11H,1-2,5-6H2,(H,24,27)
InChIKeyDPVRGPWUHSECDG-UHFFFAOYSA-N
XLogP4.33
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chlorophenyl)-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 170772577) is 6-(2-chlorophenyl)-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chlorophenyl)-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chlorophenyl)-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=c1[nH]c2cc(-c3ccccc3Cl)sc2c(=O)n1-c1cncc2c1CCCC2.
What is the InChIKey of 6-(2-chlorophenyl)-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is DPVRGPWUHSECDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S/c22-15-8-4-3-7-14(15)18-9-16-19(28-18)20(26)25(21(27)24-16)17-11-23-10-12-5-1-2-6-13(12)17/h3-4,7-11H,1-2,5-6H2,(H,24,27).
What are the key properties of 6-(2-chlorophenyl)-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chlorophenyl)-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 409.90 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-3-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170772577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).