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

C22H20FN3O3S2 — CID 2155270

IUPACN-[(4-fluorophenyl)methyl]-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)NCc2ccc(F)cc2)nc2c(c1=O)SCC2
InChIInChI=1S/C22H20FN3O3S2/c1-29-18-5-3-2-4-17(18)26-21(28)20-16(10-11-30-20)25-22(26)31-13-19(27)24-12-14-6-8-15(23)9-7-14/h2-9H,10-13H2,1H3,(H,24,27)
InChIKeyZAKHCGXCFZEFQD-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.44
Rot. Bonds7

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

N-[(4-fluorophenyl)methyl]-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 2155270) has the molecular formula C22H20FN3O3S2 and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID2155270
Molecular FormulaC22H20FN3O3S2
Molecular Weight457.55 g/mol
Exact Mass457.09
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccccc1-n1c(SCC(=O)NCc2ccc(F)cc2)nc2c(c1=O)SCC2
InChIInChI=1S/C22H20FN3O3S2/c1-29-18-5-3-2-4-17(18)26-21(28)20-16(10-11-30-20)25-22(26)31-13-19(27)24-12-14-6-8-15(23)9-7-14/h2-9H,10-13H2,1H3,(H,24,27)
InChIKeyZAKHCGXCFZEFQD-UHFFFAOYSA-N
XLogP3.44
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 2155270) is N-[(4-fluorophenyl)methyl]-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1ccccc1-n1c(SCC(=O)NCc2ccc(F)cc2)nc2c(c1=O)SCC2.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is ZAKHCGXCFZEFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S2/c1-29-18-5-3-2-4-17(18)26-21(28)20-16(10-11-30-20)25-22(26)31-13-19(27)24-12-14-6-8-15(23)9-7-14/h2-9H,10-13H2,1H3,(H,24,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 457.55 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[[3-(2-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2155270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).