(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

C21H22N3O3S+ — CID 135751392

IUPAC(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESO=c1[nH]c(C[NH+](Cc2cccs2)C[C@H]2CCCO2)nc2c1oc1ccccc12
InChIInChI=1S/C21H21N3O3S/c25-21-20-19(16-7-1-2-8-17(16)27-20)22-18(23-21)13-24(11-14-5-3-9-26-14)12-15-6-4-10-28-15/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,22,23,25)/p+1/t14-/m1/s1
InChIKeyKUDLBERYNVLRRW-CQSZACIVSA-O
MW396.49 g/mol
LogP2.49
Rot. Bonds6

About (4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 135751392) has the molecular formula C21H22N3O3S+ and a molecular weight of 396.49 g/mol. Its IUPAC name is (4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
PubChem CID135751392
Molecular FormulaC21H22N3O3S+
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESO=c1[nH]c(C[NH+](Cc2cccs2)C[C@H]2CCCO2)nc2c1oc1ccccc12
InChIInChI=1S/C21H21N3O3S/c25-21-20-19(16-7-1-2-8-17(16)27-20)22-18(23-21)13-24(11-14-5-3-9-26-14)12-15-6-4-10-28-15/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,22,23,25)/p+1/t14-/m1/s1
InChIKeyKUDLBERYNVLRRW-CQSZACIVSA-O
XLogP2.49
TPSA72.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-oxolan-2-yl]methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-(thiophen-2-ylmethyl)azanium
CID 8784963
(4-oxo-3H-quinazolin-2-yl)methyl-bis(thiophen-2-ylmethyl)azanium
CID 135751190
(7-hydroxy-2-oxochromen-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055454
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055500
ethyl-[[(2R)-oxan-2-yl]methyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808115
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 8926054
2-[(1-adamantylamino)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734969
2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734963
2-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751570
(7-methoxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055436
2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135739578
methyl-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium
CID 135750902

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of (4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (CID 135751392) is (4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for (4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for (4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is O=c1[nH]c(C[NH+](Cc2cccs2)C[C@H]2CCCO2)nc2c1oc1ccccc12.
What is the InChIKey of (4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is KUDLBERYNVLRRW-CQSZACIVSA-O. The full InChI is InChI=1S/C21H21N3O3S/c25-21-20-19(16-7-1-2-8-17(16)27-20)22-18(23-21)13-24(11-14-5-3-9-26-14)12-15-6-4-10-28-15/h1-2,4,6-8,10,14H,3,5,9,11-13H2,(H,22,23,25)/p+1/t14-/m1/s1.
What are the key properties of (4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 396.49 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 135751392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).