2-[[2-(4-methoxyphenyl)azepan-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C20H23N3O2S — CID 135670638

IUPAC2-[[2-(4-methoxyphenyl)azepan-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(C2CCCCCN2Cc2nc3ccsc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H23N3O2S/c1-25-15-8-6-14(7-9-15)17-5-3-2-4-11-23(17)13-18-21-16-10-12-26-19(16)20(24)22-18/h6-10,12,17H,2-5,11,13H2,1H3,(H,21,22,24)
InChIKeyMZHVEWCBWWNJKQ-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.11
Rot. Bonds4

About 2-[[2-(4-methoxyphenyl)azepan-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[2-(4-methoxyphenyl)azepan-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135670638) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)azepan-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)azepan-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135670638
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name2-[[2-(4-methoxyphenyl)azepan-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccc(C2CCCCCN2Cc2nc3ccsc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H23N3O2S/c1-25-15-8-6-14(7-9-15)17-5-3-2-4-11-23(17)13-18-21-16-10-12-26-19(16)20(24)22-18/h6-10,12,17H,2-5,11,13H2,1H3,(H,21,22,24)
InChIKeyMZHVEWCBWWNJKQ-UHFFFAOYSA-N
XLogP4.11
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135819516
2-[[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136726881
6-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136731448
6-(4-methoxyphenyl)-2-[(2-methylpiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135971015
2-[[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137060902
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869251
2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135600522
6,7-dimethoxy-2-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951577
2-[[(2R)-2-methylpiperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
CID 137078252
2-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136811801
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869253

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)azepan-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[2-(4-methoxyphenyl)azepan-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135670638) is 2-[[2-(4-methoxyphenyl)azepan-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)azepan-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)azepan-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is COc1ccc(C2CCCCCN2Cc2nc3ccsc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)azepan-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is MZHVEWCBWWNJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-25-15-8-6-14(7-9-15)17-5-3-2-4-11-23(17)13-18-21-16-10-12-26-19(16)20(24)22-18/h6-10,12,17H,2-5,11,13H2,1H3,(H,21,22,24).
What are the key properties of 2-[[2-(4-methoxyphenyl)azepan-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[2-(4-methoxyphenyl)azepan-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 369.49 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)azepan-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135670638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).