1-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]-3-prop-2-enylurea

C14H16N2O2S — CID 18360687

IUPAC1-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NCCc1csc2ccc(O)cc12
InChIInChI=1S/C14H16N2O2S/c1-2-6-15-14(18)16-7-5-10-9-19-13-4-3-11(17)8-12(10)13/h2-4,8-9,17H,1,5-7H2,(H2,15,16,18)
InChIKeyKQTBLURDEXOMNG-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.63
Rot. Bonds5

About 1-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]-3-prop-2-enylurea

1-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]-3-prop-2-enylurea (PubChem CID 18360687) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]-3-prop-2-enylurea
PubChem CID18360687
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name1-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NCCc1csc2ccc(O)cc12
InChIInChI=1S/C14H16N2O2S/c1-2-6-15-14(18)16-7-5-10-9-19-13-4-3-11(17)8-12(10)13/h2-4,8-9,17H,1,5-7H2,(H2,15,16,18)
InChIKeyKQTBLURDEXOMNG-UHFFFAOYSA-N
XLogP2.63
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]-3-prop-2-enylurea?
The IUPAC name of 1-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]-3-prop-2-enylurea (CID 18360687) is 1-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]-3-prop-2-enylurea?
The canonical SMILES for 1-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]-3-prop-2-enylurea is C=CCNC(=O)NCCc1csc2ccc(O)cc12.
What is the InChIKey of 1-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]-3-prop-2-enylurea?
The InChIKey is KQTBLURDEXOMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-6-15-14(18)16-7-5-10-9-19-13-4-3-11(17)8-12(10)13/h2-4,8-9,17H,1,5-7H2,(H2,15,16,18).
What are the key properties of 1-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]-3-prop-2-enylurea?
1-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]-3-prop-2-enylurea has a molecular weight of 276.36 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-hydroxy-1-benzothiophen-3-yl)ethyl]-3-prop-2-enylurea is sourced from PubChem (CID 18360687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).