1-[1-(1-benzofuran-2-yl)ethyl]-3-isoquinolin-5-ylurea

C20H17N3O2 — CID 71900533

IUPAC1-[1-(1-benzofuran-2-yl)ethyl]-3-isoquinolin-5-ylurea
SMILESCC(NC(=O)Nc1cccc2cnccc12)c1cc2ccccc2o1
InChIInChI=1S/C20H17N3O2/c1-13(19-11-14-5-2-3-8-18(14)25-19)22-20(24)23-17-7-4-6-15-12-21-10-9-16(15)17/h2-13H,1H3,(H2,22,23,24)
InChIKeyGQCYATWVUXLCII-UHFFFAOYSA-N
MW331.38 g/mol
LogP4.86
Rot. Bonds3

About 1-[1-(1-benzofuran-2-yl)ethyl]-3-isoquinolin-5-ylurea

1-[1-(1-benzofuran-2-yl)ethyl]-3-isoquinolin-5-ylurea (PubChem CID 71900533) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)ethyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-yl)ethyl]-3-isoquinolin-5-ylurea
PubChem CID71900533
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name1-[1-(1-benzofuran-2-yl)ethyl]-3-isoquinolin-5-ylurea
SMILESCC(NC(=O)Nc1cccc2cnccc12)c1cc2ccccc2o1
InChIInChI=1S/C20H17N3O2/c1-13(19-11-14-5-2-3-8-18(14)25-19)22-20(24)23-17-7-4-6-15-12-21-10-9-16(15)17/h2-13H,1H3,(H2,22,23,24)
InChIKeyGQCYATWVUXLCII-UHFFFAOYSA-N
XLogP4.86
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(1-benzofuran-2-yl)ethyl]-3-pyridin-3-ylurea
CID 134056773
2-(isoquinolin-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 61204115
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]pyrazine-2-carboxamide
CID 26007494
(2S)-3-hydroxy-2-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61204121
2-amino-N-isoquinolin-5-yl-2-methylpropanamide
CID 61264999
1-[1-(1-benzofuran-2-yl)ethyl]-3-[2-methyl-3-(morpholine-4-carbonyl)phenyl]urea
CID 60569684
2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]carbamoylamino]propanediamide
CID 94056544
(2S)-2-amino-N-[1-(1-benzofuran-2-yl)ethyl]propanamide;hydrochloride
CID 119272375
N-[4-[1-(1-benzofuran-2-yl)ethylcarbamoylamino]phenyl]-3-methylbutanamide
CID 47033511
(E)-N-[1-(1-benzofuran-2-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 134047555
1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[3-(tert-butylsulfamoyl)phenyl]urea
CID 52539457
1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-[(1S)-1-(2-bromophenyl)ethyl]urea
CID 41437708

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-isoquinolin-5-ylurea (CID 71900533) is 1-[1-(1-benzofuran-2-yl)ethyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)ethyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[1-(1-benzofuran-2-yl)ethyl]-3-isoquinolin-5-ylurea is CC(NC(=O)Nc1cccc2cnccc12)c1cc2ccccc2o1.
What is the InChIKey of 1-[1-(1-benzofuran-2-yl)ethyl]-3-isoquinolin-5-ylurea?
The InChIKey is GQCYATWVUXLCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-13(19-11-14-5-2-3-8-18(14)25-19)22-20(24)23-17-7-4-6-15-12-21-10-9-16(15)17/h2-13H,1H3,(H2,22,23,24).
What are the key properties of 1-[1-(1-benzofuran-2-yl)ethyl]-3-isoquinolin-5-ylurea?
1-[1-(1-benzofuran-2-yl)ethyl]-3-isoquinolin-5-ylurea has a molecular weight of 331.38 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-yl)ethyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 71900533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).