pyridin-4-ylmethyl 3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate

C20H14FN3O4S — CID 59034409

IUPACpyridin-4-ylmethyl 3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESO=C(OCc1ccncc1)c1cc2c(=O)n(Cc3ccc(F)cc3)c(=O)[nH]c2s1
InChIInChI=1S/C20H14FN3O4S/c21-14-3-1-12(2-4-14)10-24-18(25)15-9-16(29-17(15)23-20(24)27)19(26)28-11-13-5-7-22-8-6-13/h1-9H,10-11H2,(H,23,27)
InChIKeyRRAFFQKAQJNRHA-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.69
Rot. Bonds5

About pyridin-4-ylmethyl 3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate

pyridin-4-ylmethyl 3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 59034409) has the molecular formula C20H14FN3O4S and a molecular weight of 411.41 g/mol. Its IUPAC name is pyridin-4-ylmethyl 3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepyridin-4-ylmethyl 3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID59034409
Molecular FormulaC20H14FN3O4S
Molecular Weight411.41 g/mol
Exact Mass411.07
IUPAC Namepyridin-4-ylmethyl 3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESO=C(OCc1ccncc1)c1cc2c(=O)n(Cc3ccc(F)cc3)c(=O)[nH]c2s1
InChIInChI=1S/C20H14FN3O4S/c21-14-3-1-12(2-4-14)10-24-18(25)15-9-16(29-17(15)23-20(24)27)19(26)28-11-13-5-7-22-8-6-13/h1-9H,10-11H2,(H,23,27)
InChIKeyRRAFFQKAQJNRHA-UHFFFAOYSA-N
XLogP2.69
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl 3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of pyridin-4-ylmethyl 3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 59034409) is pyridin-4-ylmethyl 3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for pyridin-4-ylmethyl 3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for pyridin-4-ylmethyl 3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate is O=C(OCc1ccncc1)c1cc2c(=O)n(Cc3ccc(F)cc3)c(=O)[nH]c2s1.
What is the InChIKey of pyridin-4-ylmethyl 3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is RRAFFQKAQJNRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O4S/c21-14-3-1-12(2-4-14)10-24-18(25)15-9-16(29-17(15)23-20(24)27)19(26)28-11-13-5-7-22-8-6-13/h1-9H,10-11H2,(H,23,27).
What are the key properties of pyridin-4-ylmethyl 3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate?
pyridin-4-ylmethyl 3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl 3-[(4-fluorophenyl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59034409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).