1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea

C21H20N4OS — CID 87007320

IUPAC1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
SMILESO=C(NCCc1csc2ccccc12)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H20N4OS/c26-21(22-12-10-17-15-27-20-5-2-1-4-19(17)20)23-14-16-6-8-18(9-7-16)25-13-3-11-24-25/h1-9,11,13,15H,10,12,14H2,(H2,22,23,26)
InChIKeyQFKYIEFJLJUTPS-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.13
Rot. Bonds6

About 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea

1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea (PubChem CID 87007320) 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-[(4-pyrazol-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
PubChem CID87007320
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
SMILESO=C(NCCc1csc2ccccc12)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H20N4OS/c26-21(22-12-10-17-15-27-20-5-2-1-4-19(17)20)23-14-16-6-8-18(9-7-16)25-13-3-11-24-25/h1-9,11,13,15H,10,12,14H2,(H2,22,23,26)
InChIKeyQFKYIEFJLJUTPS-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-[(3-pyrazol-1-ylphenyl)methyl]urea
CID 86967080
1-[(4-methylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 16608929
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 38205059
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(5-bromothiophen-2-yl)methyl]urea
CID 112837876
1-[3-(N-methylanilino)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 55769843
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 78879228
1-[2-(1H-indol-3-yl)ethyl]-3-[(6-pyrazol-1-yl-3-pyridinyl)methyl]urea
CID 47024839
1-prop-2-enyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 47140200
N-[2-(1-benzothiophen-3-yl)ethyl]-3-hydroxypropanamide
CID 115139367
N-[2-(1-benzothiophen-3-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 112837044
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 55793643
1-[2-(1H-indol-3-yl)ethyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 55924498

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The IUPAC name of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea (CID 87007320) is 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea is O=C(NCCc1csc2ccccc12)NCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
The InChIKey is QFKYIEFJLJUTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c26-21(22-12-10-17-15-27-20-5-2-1-4-19(17)20)23-14-16-6-8-18(9-7-16)25-13-3-11-24-25/h1-9,11,13,15H,10,12,14H2,(H2,22,23,26).
What are the key properties of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea?
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[(4-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-[(4-pyrazol-1-ylphenyl)methyl]urea is sourced from PubChem (CID 87007320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).