N-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide

C20H14FN3O2S2 — CID 3261845

IUPACN-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide
SMILESO=C(Nn1c(SCc2ccc(F)cc2)nc2ccsc2c1=O)c1ccccc1
InChIInChI=1S/C20H14FN3O2S2/c21-15-8-6-13(7-9-15)12-28-20-22-16-10-11-27-17(16)19(26)24(20)23-18(25)14-4-2-1-3-5-14/h1-11H,12H2,(H,23,25)
InChIKeyKVPGHBICSUXUCQ-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.27
Rot. Bonds5

About N-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide

N-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide (PubChem CID 3261845) has the molecular formula C20H14FN3O2S2 and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide
PubChem CID3261845
Molecular FormulaC20H14FN3O2S2
Molecular Weight411.48 g/mol
Exact Mass411.05
IUPAC NameN-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide
SMILESO=C(Nn1c(SCc2ccc(F)cc2)nc2ccsc2c1=O)c1ccccc1
InChIInChI=1S/C20H14FN3O2S2/c21-15-8-6-13(7-9-15)12-28-20-22-16-10-11-27-17(16)19(26)24(20)23-18(25)14-4-2-1-3-5-14/h1-11H,12H2,(H,23,25)
InChIKeyKVPGHBICSUXUCQ-UHFFFAOYSA-N
XLogP4.27
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide (CID 3261845) is N-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide is O=C(Nn1c(SCc2ccc(F)cc2)nc2ccsc2c1=O)c1ccccc1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide?
The InChIKey is KVPGHBICSUXUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2S2/c21-15-8-6-13(7-9-15)12-28-20-22-16-10-11-27-17(16)19(26)24(20)23-18(25)14-4-2-1-3-5-14/h1-11H,12H2,(H,23,25).
What are the key properties of N-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide?
N-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide has a molecular weight of 411.48 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxothieno[3,2-d]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 3261845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).