1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea

C21H20N4OS — CID 86967080

IUPAC1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea
SMILESO=C(NCCc1csc2ccccc12)NCc1cccc(-n2cccn2)c1
InChIInChI=1S/C21H20N4OS/c26-21(22-11-9-17-15-27-20-8-2-1-7-19(17)20)23-14-16-5-3-6-18(13-16)25-12-4-10-24-25/h1-8,10,12-13,15H,9,11,14H2,(H2,22,23,26)
InChIKeyWSHWTQXFLSIZMF-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.13
Rot. Bonds6

About 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea

1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea (PubChem CID 86967080) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea
PubChem CID86967080
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea
SMILESO=C(NCCc1csc2ccccc12)NCc1cccc(-n2cccn2)c1
InChIInChI=1S/C21H20N4OS/c26-21(22-11-9-17-15-27-20-8-2-1-7-19(17)20)23-14-16-5-3-6-18(13-16)25-12-4-10-24-25/h1-8,10,12-13,15H,9,11,14H2,(H2,22,23,26)
InChIKeyWSHWTQXFLSIZMF-UHFFFAOYSA-N
XLogP4.13
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 87007320
1-(2-naphthalen-1-yloxyethyl)-3-[(3-pyrazol-1-ylphenyl)methyl]urea
CID 86966925
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 112834711
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]urea
CID 112837876
N-[(3-pyrazol-1-ylphenyl)methyl]-2-(2,3,6-trifluorophenyl)acetamide
CID 29183806
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 38205059
N-[2-(1-benzothiophen-3-yl)ethyl]-3-hydroxypropanamide
CID 115139367
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 78879228
N-benzyl-3-pyrazol-1-ylbenzamide
CID 110698131
1-[(4-methylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 16608929
(3S)-1-oxo-N-[(3-pyrazol-1-ylphenyl)methyl]-3,4-dihydroisochromene-3-carboxamide
CID 95629383
N-[(3-pyrazol-1-ylphenyl)methyl]-2-(4-pyridin-2-yloxyphenoxy)acetamide
CID 86965061

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
The IUPAC name of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea (CID 86967080) is 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea is O=C(NCCc1csc2ccccc12)NCc1cccc(-n2cccn2)c1.
What is the InChIKey of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
The InChIKey is WSHWTQXFLSIZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c26-21(22-11-9-17-15-27-20-8-2-1-7-19(17)20)23-14-16-5-3-6-18(13-16)25-12-4-10-24-25/h1-8,10,12-13,15H,9,11,14H2,(H2,22,23,26).
What are the key properties of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea?
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea has a molecular weight of 376.49 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(3-pyrazol-1-ylphenyl)methyl]urea is sourced from PubChem (CID 86967080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).