2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C20H21ClN4O2S+2 — CID 135751053

IUPAC2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(C[NH+]2CC[NH+](Cc3ccc(Cl)s3)CC2)nc2c1oc1ccccc12
InChIInChI=1S/C20H19ClN4O2S/c21-16-6-5-13(28-16)11-24-7-9-25(10-8-24)12-17-22-18-14-3-1-2-4-15(14)27-19(18)20(26)23-17/h1-6H,7-12H2,(H,22,23,26)/p+2
InChIKeyWZJVPSUQSMRTMH-UHFFFAOYSA-P
MW416.93 g/mol
LogP0.87
Rot. Bonds4

About 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135751053) has the molecular formula C20H21ClN4O2S+2 and a molecular weight of 416.93 g/mol. Its IUPAC name is 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID135751053
Molecular FormulaC20H21ClN4O2S+2
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(C[NH+]2CC[NH+](Cc3ccc(Cl)s3)CC2)nc2c1oc1ccccc12
InChIInChI=1S/C20H19ClN4O2S/c21-16-6-5-13(28-16)11-24-7-9-25(10-8-24)12-17-22-18-14-3-1-2-4-15(14)27-19(18)20(26)23-17/h1-6H,7-12H2,(H,22,23,26)/p+2
InChIKeyWZJVPSUQSMRTMH-UHFFFAOYSA-P
XLogP0.87
TPSA67.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[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-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135735077
2-[[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751025
2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135754008
2-[(4-chlorophenyl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734987
2-[(2,6-dimethylmorpholin-4-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135929486
2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734963
2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135739578
2-[(1-adamantylamino)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734969
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751061
2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751423
(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 135734956
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135905225

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135751053) is 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is O=c1[nH]c(C[NH+]2CC[NH+](Cc3ccc(Cl)s3)CC2)nc2c1oc1ccccc12.
What is the InChIKey of 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is WZJVPSUQSMRTMH-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H19ClN4O2S/c21-16-6-5-13(28-16)11-24-7-9-25(10-8-24)12-17-22-18-14-3-1-2-4-15(14)27-19(18)20(26)23-17/h1-6H,7-12H2,(H,22,23,26)/p+2.
What are the key properties of 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 416.93 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135751053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).