6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C22H16ClFN4O3S — CID 171903041

IUPAC6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5ccc(C)nc45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C22H16ClFN4O3S/c1-10-3-4-11-8-25-9-16(19(11)26-10)28-21(29)20-15(27-22(28)30)7-18(32-20)12-5-17(31-2)14(24)6-13(12)23/h3-9,15,20H,1-2H3,(H,27,30)
InChIKeyNIMKTRGZTWIVTD-UHFFFAOYSA-N
MW470.91 g/mol
LogP4.32
Rot. Bonds3

About 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903041) has the molecular formula C22H16ClFN4O3S and a molecular weight of 470.91 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903041
Molecular FormulaC22H16ClFN4O3S
Molecular Weight470.91 g/mol
Exact Mass470.06
IUPAC Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5ccc(C)nc45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C22H16ClFN4O3S/c1-10-3-4-11-8-25-9-16(19(11)26-10)28-21(29)20-15(27-22(28)30)7-18(32-20)12-5-17(31-2)14(24)6-13(12)23/h3-9,15,20H,1-2H3,(H,27,30)
InChIKeyNIMKTRGZTWIVTD-UHFFFAOYSA-N
XLogP4.32
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.91
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-1,6-naphthyridin-8-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-(2-methyl-1,6-naphthyridin-8-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-(2-methyl-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903041) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-1,6-naphthyridin-8-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-(2-methyl-1,6-naphthyridin-8-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-(2-methyl-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(C2=CC3NC(=O)N(c4cncc5ccc(C)nc45)C(=O)C3S2)c(Cl)cc1F.
What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is NIMKTRGZTWIVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O3S/c1-10-3-4-11-8-25-9-16(19(11)26-10)28-21(29)20-15(27-22(28)30)7-18(32-20)12-5-17(31-2)14(24)6-13(12)23/h3-9,15,20H,1-2H3,(H,27,30).
What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 470.91 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(2-methyl-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).