N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C20H15ClFN3O2S2 — CID 2052865

IUPACN-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H15ClFN3O2S2/c21-12-1-5-14(6-2-12)23-17(26)11-29-20-24-16-9-10-28-18(16)19(27)25(20)15-7-3-13(22)4-8-15/h1-8H,9-11H2,(H,23,26)
InChIKeyHOUICLZDRXSHCY-UHFFFAOYSA-N
MW447.94 g/mol
LogP4.40
Rot. Bonds5

About N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 2052865) has the molecular formula C20H15ClFN3O2S2 and a molecular weight of 447.94 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID2052865
Molecular FormulaC20H15ClFN3O2S2
Molecular Weight447.94 g/mol
Exact Mass447.03
IUPAC NameN-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H15ClFN3O2S2/c21-12-1-5-14(6-2-12)23-17(26)11-29-20-24-16-9-10-28-18(16)19(27)25(20)15-7-3-13(22)4-8-15/h1-8H,9-11H2,(H,23,26)
InChIKeyHOUICLZDRXSHCY-UHFFFAOYSA-N
XLogP4.40
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 2052865) is N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is HOUICLZDRXSHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O2S2/c21-12-1-5-14(6-2-12)23-17(26)11-29-20-24-16-9-10-28-18(16)19(27)25(20)15-7-3-13(22)4-8-15/h1-8H,9-11H2,(H,23,26).
What are the key properties of N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 447.94 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2052865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).