3-amino-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-one

C22H18FN3O2S2 — CID 18206568

IUPAC3-amino-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESNn1c(SCCCC(=O)c2ccc(F)cc2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C22H18FN3O2S2/c23-16-10-8-15(9-11-16)18(27)7-4-12-29-22-25-20-19(21(28)26(22)24)17(13-30-20)14-5-2-1-3-6-14/h1-3,5-6,8-11,13H,4,7,12,24H2
InChIKeyZNPGCLOXMHGZMA-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.73
Rot. Bonds7

About 3-amino-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-one

3-amino-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-one (PubChem CID 18206568) has the molecular formula C22H18FN3O2S2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-amino-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-amino-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-one
PubChem CID18206568
Molecular FormulaC22H18FN3O2S2
Molecular Weight439.54 g/mol
Exact Mass439.08
IUPAC Name3-amino-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-one
SMILESNn1c(SCCCC(=O)c2ccc(F)cc2)nc2scc(-c3ccccc3)c2c1=O
InChIInChI=1S/C22H18FN3O2S2/c23-16-10-8-15(9-11-16)18(27)7-4-12-29-22-25-20-19(21(28)26(22)24)17(13-30-20)14-5-2-1-3-6-14/h1-3,5-6,8-11,13H,4,7,12,24H2
InChIKeyZNPGCLOXMHGZMA-UHFFFAOYSA-N
XLogP4.73
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-[(4-fluorophenyl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2416008
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 2551427
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,5-difluorophenyl)acetamide
CID 4026422
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 4664660
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide
CID 3332160
3-amino-2-(2-methylpropylsulfanyl)-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 7569857
2-[3-(4-fluorophenyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetic acid
CID 91065348
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2619649
ethyl N-[2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]carbamate
CID 3876669
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 7240255
2-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 2383686
2-(3-amino-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide
CID 4536882

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-amino-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-one (CID 18206568) is 3-amino-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-amino-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-amino-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-one is Nn1c(SCCCC(=O)c2ccc(F)cc2)nc2scc(-c3ccccc3)c2c1=O.
What is the InChIKey of 3-amino-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZNPGCLOXMHGZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S2/c23-16-10-8-15(9-11-16)18(27)7-4-12-29-22-25-20-19(21(28)26(22)24)17(13-30-20)14-5-2-1-3-6-14/h1-3,5-6,8-11,13H,4,7,12,24H2.
What are the key properties of 3-amino-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-one?
3-amino-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 439.54 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-5-phenylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 18206568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).