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

C21H18FN3O2S2 — CID 20902198

IUPAC2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)Nc1ccc(F)cc1
InChIInChI=1S/C21H18FN3O2S2/c22-15-6-8-16(9-7-15)23-18(26)13-29-21-24-17-10-11-28-19(17)20(27)25(21)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,23,26)
InChIKeyDKOVVFCNRZQGJV-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.81
Rot. Bonds6

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

2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 20902198) has the molecular formula C21H18FN3O2S2 and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID20902198
Molecular FormulaC21H18FN3O2S2
Molecular Weight427.53 g/mol
Exact Mass427.08
IUPAC Name2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)Nc1ccc(F)cc1
InChIInChI=1S/C21H18FN3O2S2/c22-15-6-8-16(9-7-15)23-18(26)13-29-21-24-17-10-11-28-19(17)20(27)25(21)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,23,26)
InChIKeyDKOVVFCNRZQGJV-UHFFFAOYSA-N
XLogP3.81
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetamidophenyl)-2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 27396681
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 27563924
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 20902214
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 20902206
2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 2052849
3-benzyl-2-phenacylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7207795
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 20902233
N-(4-fluorophenyl)-2-[[3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2155183
N-(4-bromophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2058808
ethyl 4-[[2-[[4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 20902279
N-(4-fluorophenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18563209
N-(3,4-dichlorophenyl)-2-[(3-ethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18561619

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide (CID 20902198) is 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is O=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)Nc1ccc(F)cc1.
What is the InChIKey of 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is DKOVVFCNRZQGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S2/c22-15-6-8-16(9-7-15)23-18(26)13-29-21-24-17-10-11-28-19(17)20(27)25(21)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,23,26).
What are the key properties of 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 427.53 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 20902198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).