1-[2-(1-benzothiophen-3-yl)ethyl]-3-(3-phenylprop-2-ynyl)urea

C20H18N2OS — CID 87003268

IUPAC1-[2-(1-benzothiophen-3-yl)ethyl]-3-(3-phenylprop-2-ynyl)urea
SMILESO=C(NCC#Cc1ccccc1)NCCc1csc2ccccc12
InChIInChI=1S/C20H18N2OS/c23-20(21-13-6-9-16-7-2-1-3-8-16)22-14-12-17-15-24-19-11-5-4-10-18(17)19/h1-5,7-8,10-11,15H,12-14H2,(H2,21,22,23)
InChIKeyJCQRKNFLZCMXOH-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.79
Rot. Bonds4

About 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(3-phenylprop-2-ynyl)urea

1-[2-(1-benzothiophen-3-yl)ethyl]-3-(3-phenylprop-2-ynyl)urea (PubChem CID 87003268) has the molecular formula C20H18N2OS and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(3-phenylprop-2-ynyl)urea.

Molecular Properties

Compound Name1-[2-(1-benzothiophen-3-yl)ethyl]-3-(3-phenylprop-2-ynyl)urea
PubChem CID87003268
Molecular FormulaC20H18N2OS
Molecular Weight334.44 g/mol
Exact Mass334.11
IUPAC Name1-[2-(1-benzothiophen-3-yl)ethyl]-3-(3-phenylprop-2-ynyl)urea
SMILESO=C(NCC#Cc1ccccc1)NCCc1csc2ccccc12
InChIInChI=1S/C20H18N2OS/c23-20(21-13-6-9-16-7-2-1-3-8-16)22-14-12-17-15-24-19-11-5-4-10-18(17)19/h1-5,7-8,10-11,15H,12-14H2,(H2,21,22,23)
InChIKeyJCQRKNFLZCMXOH-UHFFFAOYSA-N
XLogP3.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-benzothiophen-3-yl)ethyl]-1-cyanoformamide
CID 115172576
methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate
CID 115142581
N-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-2-phenylpropanamide
CID 112836983
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-[2-(1-benzothiophen-3-yl)ethyl]-3-hydroxypropanamide
CID 115139367
N-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-phenylethoxy)acetamide
CID 86871998
1-[2-(1-benzothiophen-3-yl)ethyl]-3-cyclohexylurea
CID 112831578
N-[2-(1-benzothiophen-3-yl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 112836932
N-[2-(1-benzothiophen-3-yl)ethyl]-2-hydroxybenzamide;methane
CID 161370454
methyl 4-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]benzoate
CID 87005569
1-[2-(1-benzothiophen-3-yl)ethyl]-3-[2-(2-nitroanilino)ethyl]urea
CID 112832302

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(3-phenylprop-2-ynyl)urea?
The IUPAC name of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(3-phenylprop-2-ynyl)urea (CID 87003268) is 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(3-phenylprop-2-ynyl)urea.
What is the SMILES notation for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(3-phenylprop-2-ynyl)urea?
The canonical SMILES for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(3-phenylprop-2-ynyl)urea is O=C(NCC#Cc1ccccc1)NCCc1csc2ccccc12.
What is the InChIKey of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(3-phenylprop-2-ynyl)urea?
The InChIKey is JCQRKNFLZCMXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2OS/c23-20(21-13-6-9-16-7-2-1-3-8-16)22-14-12-17-15-24-19-11-5-4-10-18(17)19/h1-5,7-8,10-11,15H,12-14H2,(H2,21,22,23).
What are the key properties of 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(3-phenylprop-2-ynyl)urea?
1-[2-(1-benzothiophen-3-yl)ethyl]-3-(3-phenylprop-2-ynyl)urea has a molecular weight of 334.44 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzothiophen-3-yl)ethyl]-3-(3-phenylprop-2-ynyl)urea is sourced from PubChem (CID 87003268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).