1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(5-hydroxypentyl)urea

C16H22N2O3S — CID 10687304

IUPAC1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(5-hydroxypentyl)urea
SMILESCC(c1cc2ccccc2s1)N(O)C(=O)NCCCCCO
InChIInChI=1S/C16H22N2O3S/c1-12(15-11-13-7-3-4-8-14(13)22-15)18(21)16(20)17-9-5-2-6-10-19/h3-4,7-8,11-12,19,21H,2,5-6,9-10H2,1H3,(H,17,20)
InChIKeyCPABFTWITIHUPE-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.53
Rot. Bonds7

About 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(5-hydroxypentyl)urea

1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(5-hydroxypentyl)urea (PubChem CID 10687304) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(5-hydroxypentyl)urea.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(5-hydroxypentyl)urea
PubChem CID10687304
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(5-hydroxypentyl)urea
SMILESCC(c1cc2ccccc2s1)N(O)C(=O)NCCCCCO
InChIInChI=1S/C16H22N2O3S/c1-12(15-11-13-7-3-4-8-14(13)22-15)18(21)16(20)17-9-5-2-6-10-19/h3-4,7-8,11-12,19,21H,2,5-6,9-10H2,1H3,(H,17,20)
InChIKeyCPABFTWITIHUPE-UHFFFAOYSA-N
XLogP3.53
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(5-hydroxypentyl)urea?
The IUPAC name of 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(5-hydroxypentyl)urea (CID 10687304) is 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(5-hydroxypentyl)urea.
What is the SMILES notation for 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(5-hydroxypentyl)urea?
The canonical SMILES for 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(5-hydroxypentyl)urea is CC(c1cc2ccccc2s1)N(O)C(=O)NCCCCCO.
What is the InChIKey of 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(5-hydroxypentyl)urea?
The InChIKey is CPABFTWITIHUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-12(15-11-13-7-3-4-8-14(13)22-15)18(21)16(20)17-9-5-2-6-10-19/h3-4,7-8,11-12,19,21H,2,5-6,9-10H2,1H3,(H,17,20).
What are the key properties of 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(5-hydroxypentyl)urea?
1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(5-hydroxypentyl)urea has a molecular weight of 322.43 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxy-3-(5-hydroxypentyl)urea is sourced from PubChem (CID 10687304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).