6-(2-chloro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C22H15ClFN3O3S — CID 171903027

IUPAC6-(2-chloro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5cccc(F)c45)C(=O)C3S2)c1
InChIInChI=1S/C22H15ClFN3O3S/c1-30-12-5-6-14(23)13(7-12)18-8-16-20(31-18)21(28)27(22(29)26-16)17-10-25-9-11-3-2-4-15(24)19(11)17/h2-10,16,20H,1H3,(H,26,29)
InChIKeyBTOBMGAADJKCLQ-UHFFFAOYSA-N
MW455.90 g/mol
LogP4.62
Rot. Bonds3

About 6-(2-chloro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903027) has the molecular formula C22H15ClFN3O3S and a molecular weight of 455.90 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903027
Molecular FormulaC22H15ClFN3O3S
Molecular Weight455.90 g/mol
Exact Mass455.05
IUPAC Name6-(2-chloro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5cccc(F)c45)C(=O)C3S2)c1
InChIInChI=1S/C22H15ClFN3O3S/c1-30-12-5-6-14(23)13(7-12)18-8-16-20(31-18)21(28)27(22(29)26-16)17-10-25-9-11-3-2-4-15(24)19(11)17/h2-10,16,20H,1H3,(H,26,29)
InChIKeyBTOBMGAADJKCLQ-UHFFFAOYSA-N
XLogP4.62
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903027) is 6-(2-chloro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chloro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5cccc(F)c45)C(=O)C3S2)c1.
What is the InChIKey of 6-(2-chloro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is BTOBMGAADJKCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O3S/c1-30-12-5-6-14(23)13(7-12)18-8-16-20(31-18)21(28)27(22(29)26-16)17-10-25-9-11-3-2-4-15(24)19(11)17/h2-10,16,20H,1H3,(H,26,29).
What are the key properties of 6-(2-chloro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 455.90 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-methoxyphenyl)-3-(5-fluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).