2-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C17H19N4O2S+ — CID 135677121

IUPAC2-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(C[NH+]2CCN(c3ccccc3O)CC2)nc2ccsc12
InChIInChI=1S/C17H18N4O2S/c22-14-4-2-1-3-13(14)21-8-6-20(7-9-21)11-15-18-12-5-10-24-16(12)17(23)19-15/h1-5,10,22H,6-9,11H2,(H,18,19,23)/p+1
InChIKeyMOHHBJUTOJBHEF-UHFFFAOYSA-O
MW343.43 g/mol
LogP0.60
Rot. Bonds3

About 2-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135677121) has the molecular formula C17H19N4O2S+ and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135677121
Molecular FormulaC17H19N4O2S+
Molecular Weight343.43 g/mol
Exact Mass343.12
IUPAC Name2-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(C[NH+]2CCN(c3ccccc3O)CC2)nc2ccsc12
InChIInChI=1S/C17H18N4O2S/c22-14-4-2-1-3-13(14)21-8-6-20(7-9-21)11-15-18-12-5-10-24-16(12)17(23)19-15/h1-5,10,22H,6-9,11H2,(H,18,19,23)/p+1
InChIKeyMOHHBJUTOJBHEF-UHFFFAOYSA-O
XLogP0.60
TPSA73.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(piperidin-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135496263
2-[[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135612921
2-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136811801
2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 157017465
2-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135819516
2-[[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137048523
2-(ethylaminomethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135967980
2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136545765
2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869253
2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135600522
2-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136924583
2-[(4-methylphenyl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135903608

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135677121) is 2-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(C[NH+]2CCN(c3ccccc3O)CC2)nc2ccsc12.
What is the InChIKey of 2-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is MOHHBJUTOJBHEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N4O2S/c22-14-4-2-1-3-13(14)21-8-6-20(7-9-21)11-15-18-12-5-10-24-16(12)17(23)19-15/h1-5,10,22H,6-9,11H2,(H,18,19,23)/p+1.
What are the key properties of 2-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 343.43 g/mol, XLogP of 0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135677121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).