[3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl-[(2-fluorophenyl)methyl]-methylazanium

C23H20FN4OS+ — CID 9292088

IUPAC[3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl-[(2-fluorophenyl)methyl]-methylazanium
SMILESC[NH+](Cc1ccccc1F)Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N
InChIInChI=1S/C23H19FN4OS/c1-27(13-17-9-5-6-10-19(17)24)14-20-26-22-21(23(29)28(20)12-11-25)18(15-30-22)16-7-3-2-4-8-16/h2-10,15H,12-14H2,1H3/p+1
InChIKeyWRTNFTREZAILKR-UHFFFAOYSA-O
MW419.51 g/mol
LogP3.00
Rot. Bonds6

About [3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl-[(2-fluorophenyl)methyl]-methylazanium

[3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl-[(2-fluorophenyl)methyl]-methylazanium (PubChem CID 9292088) has the molecular formula C23H20FN4OS+ and a molecular weight of 419.51 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl-[(2-fluorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl-[(2-fluorophenyl)methyl]-methylazanium
PubChem CID9292088
Molecular FormulaC23H20FN4OS+
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name[3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl-[(2-fluorophenyl)methyl]-methylazanium
SMILESC[NH+](Cc1ccccc1F)Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N
InChIInChI=1S/C23H19FN4OS/c1-27(13-17-9-5-6-10-19(17)24)14-20-26-22-21(23(29)28(20)12-11-25)18(15-30-22)16-7-3-2-4-8-16/h2-10,15H,12-14H2,1H3/p+1
InChIKeyWRTNFTREZAILKR-UHFFFAOYSA-O
XLogP3.00
TPSA63.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl-[(2-fluorophenyl)methyl]-methylazanium with MolForge

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Related Compounds

2-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 4824810
2-[2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 124838131
2-[2-[[(2,4-dimethoxyphenyl)methyl-methylamino]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 4824818
2-[2-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 4824578
2-[5-(3-methoxyphenyl)-2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 39158790
3-(2-bromoethyl)-2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 82027815
2-(4-oxo-2,5-diphenylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898547
2-[2-(morpholin-4-ylmethyl)-4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 8888264
2-(4-oxo-5-phenyl-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl)acetic acid
CID 28898441
N-(2-fluorophenyl)-2-[3-(2-methoxyethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 2098202
(2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium
CID 8784734
2-[5-(furan-2-yl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]acetonitrile
CID 39158810

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl-[(2-fluorophenyl)methyl]-methylazanium?
The IUPAC name of [3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl-[(2-fluorophenyl)methyl]-methylazanium (CID 9292088) is [3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl-[(2-fluorophenyl)methyl]-methylazanium.
What is the SMILES notation for [3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl-[(2-fluorophenyl)methyl]-methylazanium?
The canonical SMILES for [3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl-[(2-fluorophenyl)methyl]-methylazanium is C[NH+](Cc1ccccc1F)Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N.
What is the InChIKey of [3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl-[(2-fluorophenyl)methyl]-methylazanium?
The InChIKey is WRTNFTREZAILKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19FN4OS/c1-27(13-17-9-5-6-10-19(17)24)14-20-26-22-21(23(29)28(20)12-11-25)18(15-30-22)16-7-3-2-4-8-16/h2-10,15H,12-14H2,1H3/p+1.
What are the key properties of [3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl-[(2-fluorophenyl)methyl]-methylazanium?
[3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl-[(2-fluorophenyl)methyl]-methylazanium has a molecular weight of 419.51 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl]methyl-[(2-fluorophenyl)methyl]-methylazanium is sourced from PubChem (CID 9292088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).