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

C19H14ClFN6O3S — CID 171903293

IUPAC6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5nnn(C)c45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C19H14ClFN6O3S/c1-26-16-12(24-25-26)6-22-7-13(16)27-18(28)17-11(23-19(27)29)5-15(31-17)8-3-14(30-2)10(21)4-9(8)20/h3-7,11,17H,1-2H3,(H,23,29)
InChIKeyTWZIUDJXDYZHQL-UHFFFAOYSA-N
MW460.88 g/mol
LogP2.75
Rot. Bonds3

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

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903293) has the molecular formula C19H14ClFN6O3S and a molecular weight of 460.88 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903293
Molecular FormulaC19H14ClFN6O3S
Molecular Weight460.88 g/mol
Exact Mass460.05
IUPAC Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5nnn(C)c45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C19H14ClFN6O3S/c1-26-16-12(24-25-26)6-22-7-13(16)27-18(28)17-11(23-19(27)29)5-15(31-17)8-3-14(30-2)10(21)4-9(8)20/h3-7,11,17H,1-2H3,(H,23,29)
InChIKeyTWZIUDJXDYZHQL-UHFFFAOYSA-N
XLogP2.75
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.88
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903293) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(C2=CC3NC(=O)N(c4cncc5nnn(C)c45)C(=O)C3S2)c(Cl)cc1F.
What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is TWZIUDJXDYZHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN6O3S/c1-26-16-12(24-25-26)6-22-7-13(16)27-18(28)17-11(23-19(27)29)5-15(31-17)8-3-14(30-2)10(21)4-9(8)20/h3-7,11,17H,1-2H3,(H,23,29).
What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 460.88 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methyltriazolo[4,5-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).