1-hydroxy-1-[(1S)-1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea

C11H12N2O3S — CID 154700148

IUPAC1-hydroxy-1-[(1S)-1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea
SMILESC[C@@H](c1cc2ccc(O)cc2s1)N(O)C(N)=O
InChIInChI=1S/C11H12N2O3S/c1-6(13(16)11(12)15)9-4-7-2-3-8(14)5-10(7)17-9/h2-6,14,16H,1H3,(H2,12,15)/t6-/m0/s1
InChIKeyZQQVPNNYZLDMMO-LURJTMIESA-N
MW252.30 g/mol
LogP2.44
Rot. Bonds2

About 1-hydroxy-1-[(1S)-1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea

1-hydroxy-1-[(1S)-1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea (PubChem CID 154700148) has the molecular formula C11H12N2O3S and a molecular weight of 252.30 g/mol. Its IUPAC name is 1-hydroxy-1-[(1S)-1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-hydroxy-1-[(1S)-1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea
PubChem CID154700148
Molecular FormulaC11H12N2O3S
Molecular Weight252.30 g/mol
Exact Mass252.06
IUPAC Name1-hydroxy-1-[(1S)-1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea
SMILESC[C@@H](c1cc2ccc(O)cc2s1)N(O)C(N)=O
InChIInChI=1S/C11H12N2O3S/c1-6(13(16)11(12)15)9-4-7-2-3-8(14)5-10(7)17-9/h2-6,14,16H,1H3,(H2,12,15)/t6-/m0/s1
InChIKeyZQQVPNNYZLDMMO-LURJTMIESA-N
XLogP2.44
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-hydroxy-1-[(1S)-1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea?
The IUPAC name of 1-hydroxy-1-[(1S)-1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea (CID 154700148) is 1-hydroxy-1-[(1S)-1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea.
What is the SMILES notation for 1-hydroxy-1-[(1S)-1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea?
The canonical SMILES for 1-hydroxy-1-[(1S)-1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea is C[C@@H](c1cc2ccc(O)cc2s1)N(O)C(N)=O.
What is the InChIKey of 1-hydroxy-1-[(1S)-1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea?
The InChIKey is ZQQVPNNYZLDMMO-LURJTMIESA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-6(13(16)11(12)15)9-4-7-2-3-8(14)5-10(7)17-9/h2-6,14,16H,1H3,(H2,12,15)/t6-/m0/s1.
What are the key properties of 1-hydroxy-1-[(1S)-1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea?
1-hydroxy-1-[(1S)-1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea has a molecular weight of 252.30 g/mol, XLogP of 2.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[(1S)-1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea is sourced from PubChem (CID 154700148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).