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

C22H16ClFN4O4S — CID 171903501

IUPAC6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5ccn(C)c(=O)c45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C22H16ClFN4O4S/c1-27-4-3-10-8-25-9-15(18(10)20(27)29)28-21(30)19-14(26-22(28)31)7-17(33-19)11-5-16(32-2)13(24)6-12(11)23/h3-9,14,19H,1-2H3,(H,26,31)
InChIKeyBDVLCLCFZGYIRJ-UHFFFAOYSA-N
MW486.91 g/mol
LogP3.32
Rot. Bonds3

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

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903501) has the molecular formula C22H16ClFN4O4S and a molecular weight of 486.91 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903501
Molecular FormulaC22H16ClFN4O4S
Molecular Weight486.91 g/mol
Exact Mass486.06
IUPAC Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5ccn(C)c(=O)c45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C22H16ClFN4O4S/c1-27-4-3-10-8-25-9-15(18(10)20(27)29)28-21(30)19-14(26-22(28)31)7-17(33-19)11-5-16(32-2)13(24)6-12(11)23/h3-9,14,19H,1-2H3,(H,26,31)
InChIKeyBDVLCLCFZGYIRJ-UHFFFAOYSA-N
XLogP3.32
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.91
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-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-(6-methyl-5-oxo-2,6-naphthyridin-4-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-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903501) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-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-(6-methyl-5-oxo-2,6-naphthyridin-4-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-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(C2=CC3NC(=O)N(c4cncc5ccn(C)c(=O)c45)C(=O)C3S2)c(Cl)cc1F.
What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is BDVLCLCFZGYIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O4S/c1-27-4-3-10-8-25-9-15(18(10)20(27)29)28-21(30)19-14(26-22(28)31)7-17(33-19)11-5-16(32-2)13(24)6-12(11)23/h3-9,14,19H,1-2H3,(H,26,31).
What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 486.91 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(6-methyl-5-oxo-2,6-naphthyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).