3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide

C16H14FN3O3S — CID 4582299

IUPAC3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide
SMILESO=C(CCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc(F)cc1
InChIInChI=1S/C16H14FN3O3S/c17-11-3-1-10(2-4-11)9-18-13(21)5-7-20-15(22)14-12(6-8-24-14)19-16(20)23/h1-4,6,8H,5,7,9H2,(H,18,21)(H,19,23)
InChIKeyPZGXXBOONDCCOE-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.60
Rot. Bonds5

About 3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide

3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 4582299) has the molecular formula C16H14FN3O3S and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID4582299
Molecular FormulaC16H14FN3O3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide
SMILESO=C(CCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc(F)cc1
InChIInChI=1S/C16H14FN3O3S/c17-11-3-1-10(2-4-11)9-18-13(21)5-7-20-15(22)14-12(6-8-24-14)19-16(20)23/h1-4,6,8H,5,7,9H2,(H,18,21)(H,19,23)
InChIKeyPZGXXBOONDCCOE-UHFFFAOYSA-N
XLogP1.60
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide (CID 4582299) is 3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide is O=C(CCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc(F)cc1.
What is the InChIKey of 3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is PZGXXBOONDCCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3S/c17-11-3-1-10(2-4-11)9-18-13(21)5-7-20-15(22)14-12(6-8-24-14)19-16(20)23/h1-4,6,8H,5,7,9H2,(H,18,21)(H,19,23).
What are the key properties of 3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide?
3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 347.37 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 4582299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).