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

C17H14ClN3O2S — CID 135735077

IUPAC2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCN(Cc1nc2c(oc3ccccc32)c(=O)[nH]1)Cc1ccc(Cl)s1
InChIInChI=1S/C17H14ClN3O2S/c1-21(8-10-6-7-13(18)24-10)9-14-19-15-11-4-2-3-5-12(11)23-16(15)17(22)20-14/h2-7H,8-9H2,1H3,(H,19,20,22)
InChIKeyOMZHVROTLTXFBJ-UHFFFAOYSA-N
MW359.84 g/mol
LogP4.02
Rot. Bonds4

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

2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135735077) has the molecular formula C17H14ClN3O2S and a molecular weight of 359.84 g/mol. Its IUPAC name is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID135735077
Molecular FormulaC17H14ClN3O2S
Molecular Weight359.84 g/mol
Exact Mass359.05
IUPAC Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCN(Cc1nc2c(oc3ccccc32)c(=O)[nH]1)Cc1ccc(Cl)s1
InChIInChI=1S/C17H14ClN3O2S/c1-21(8-10-6-7-13(18)24-10)9-14-19-15-11-4-2-3-5-12(11)23-16(15)17(22)20-14/h2-7H,8-9H2,1H3,(H,19,20,22)
InChIKeyOMZHVROTLTXFBJ-UHFFFAOYSA-N
XLogP4.02
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135739578
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-quinazolin-4-one
CID 135811807
2-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135735087
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
2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751387
2-[(4-chlorophenyl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734987
N,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide
CID 136797487
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751061
(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 135734956
2-[(2,6-dimethylmorpholin-4-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135929486
2-[[[(1S)-1-phenylethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734957
2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734963

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135735077) is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is CN(Cc1nc2c(oc3ccccc32)c(=O)[nH]1)Cc1ccc(Cl)s1.
What is the InChIKey of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is OMZHVROTLTXFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2S/c1-21(8-10-6-7-13(18)24-10)9-14-19-15-11-4-2-3-5-12(11)23-16(15)17(22)20-14/h2-7H,8-9H2,1H3,(H,19,20,22).
What are the key properties of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 359.84 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135735077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).