(1-carboxy-3-methylsulfanylpropyl)-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium

C17H20N3O3S+ — CID 4872105

IUPAC(1-carboxy-3-methylsulfanylpropyl)-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium
SMILESCCc1nc([NH2+]C(CCSC)C(=O)O)c2oc3ccccc3c2n1
InChIInChI=1S/C17H19N3O3S/c1-3-13-19-14-10-6-4-5-7-12(10)23-15(14)16(20-13)18-11(17(21)22)8-9-24-2/h4-7,11H,3,8-9H2,1-2H3,(H,21,22)(H,18,19,20)/p+1
InChIKeyVPFZJOZNCDOAEJ-UHFFFAOYSA-O
MW346.43 g/mol
LogP2.34
Rot. Bonds7

About (1-carboxy-3-methylsulfanylpropyl)-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium

(1-carboxy-3-methylsulfanylpropyl)-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium (PubChem CID 4872105) has the molecular formula C17H20N3O3S+ and a molecular weight of 346.43 g/mol. Its IUPAC name is (1-carboxy-3-methylsulfanylpropyl)-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium.

Molecular Properties

Compound Name(1-carboxy-3-methylsulfanylpropyl)-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium
PubChem CID4872105
Molecular FormulaC17H20N3O3S+
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name(1-carboxy-3-methylsulfanylpropyl)-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium
SMILESCCc1nc([NH2+]C(CCSC)C(=O)O)c2oc3ccccc3c2n1
InChIInChI=1S/C17H19N3O3S/c1-3-13-19-14-10-6-4-5-7-12(10)23-15(14)16(20-13)18-11(17(21)22)8-9-24-2/h4-7,11H,3,8-9H2,1-2H3,(H,21,22)(H,18,19,20)/p+1
InChIKeyVPFZJOZNCDOAEJ-UHFFFAOYSA-O
XLogP2.34
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1-carboxy-3-methylsulfanylpropyl)-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium with MolForge

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Related Compounds

cyclohexyl-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium
CID 4916684
3-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azaniumyl]benzoate
CID 44664615
2-ethyl-4-propan-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 170017001
(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-dimethylazanium
CID 4976806
2-ethyl-N-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 4671621
1-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid;hydrochloride
CID 52994844
N-[(2S)-butan-2-yl]-2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 6546532
2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]ethanol
CID 3604273
2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]phenol;hydrochloride
CID 24761132
2-ethyl-4-morpholin-4-ium-4-yl-[1]benzofuro[3,2-d]pyrimidine
CID 4919819
2-ethyl-4-[(3R)-3-methylpiperidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 6546581
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 3878372

Frequently Asked Questions

What is the IUPAC name of (1-carboxy-3-methylsulfanylpropyl)-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium?
The IUPAC name of (1-carboxy-3-methylsulfanylpropyl)-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium (CID 4872105) is (1-carboxy-3-methylsulfanylpropyl)-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium.
What is the SMILES notation for (1-carboxy-3-methylsulfanylpropyl)-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium?
The canonical SMILES for (1-carboxy-3-methylsulfanylpropyl)-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium is CCc1nc([NH2+]C(CCSC)C(=O)O)c2oc3ccccc3c2n1.
What is the InChIKey of (1-carboxy-3-methylsulfanylpropyl)-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium?
The InChIKey is VPFZJOZNCDOAEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N3O3S/c1-3-13-19-14-10-6-4-5-7-12(10)23-15(14)16(20-13)18-11(17(21)22)8-9-24-2/h4-7,11H,3,8-9H2,1-2H3,(H,21,22)(H,18,19,20)/p+1.
What are the key properties of (1-carboxy-3-methylsulfanylpropyl)-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium?
(1-carboxy-3-methylsulfanylpropyl)-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium has a molecular weight of 346.43 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxy-3-methylsulfanylpropyl)-(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium is sourced from PubChem (CID 4872105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).