1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea

C16H15FN2O2S — CID 3086671

IUPAC1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea
SMILESC[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O
InChIInChI=1S/C16H15FN2O2S/c1-11(19(21)16(18)20)2-7-14-8-9-15(22-14)10-12-3-5-13(17)6-4-12/h3-6,8-9,11,21H,10H2,1H3,(H2,18,20)/t11-/m1/s1
InChIKeyMMSNEKOTSJRTRI-LLVKDONJSA-N
MW318.37 g/mol
LogP2.99
Rot. Bonds3

About 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea

1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea (PubChem CID 3086671) has the molecular formula C16H15FN2O2S and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea
PubChem CID3086671
Molecular FormulaC16H15FN2O2S
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC Name1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea
SMILESC[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O
InChIInChI=1S/C16H15FN2O2S/c1-11(19(21)16(18)20)2-7-14-8-9-15(22-14)10-12-3-5-13(17)6-4-12/h3-6,8-9,11,21H,10H2,1H3,(H2,18,20)/t11-/m1/s1
InChIKeyMMSNEKOTSJRTRI-LLVKDONJSA-N
XLogP2.99
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1-benzothien-2-yl)-1-methylprop-2-ynyl]-N-hydroxyurea
CID 4143121
Cox/5-LO-IN-1
CID 9883481
(S)-(-)-N-{3-[5-(4-fluorobenzyl)thien-2-yl]-1-methylprop-2-ynyl}-N-hydroxyurea
CID 9905075
N-{3-[5-(4-fluorobenzyl)thien-2-yl]prop-2-ynyl}-N-hydroxyurea
CID 10542532
N-[1-(5-benzylthien-2-yl)ethyl]-N-hydroxyurea
CID 10660093
N-hydroxy-N-[1-(5-phenylthien-2-yl)ethyl]urea
CID 10801450
[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]urea
CID 66833621
1-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea
CID 154699712
1-[3-[5-[(4-Fluorophenyl)methyl]thiophen-2-yl]cyclopent-2-en-1-yl]-1-hydroxyurea
CID 9905641
1-[(E)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-en-2-yl]-1-hydroxyurea
CID 9948983
[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]urea
CID 9995082
1-[4-[5-[(E)-2-(4-fluorophenyl)ethenyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea
CID 19963268

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea?
The IUPAC name of 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea (CID 3086671) is 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea.
What is the SMILES notation for 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea?
The canonical SMILES for 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea is C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O.
What is the InChIKey of 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea?
The InChIKey is MMSNEKOTSJRTRI-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15FN2O2S/c1-11(19(21)16(18)20)2-7-14-8-9-15(22-14)10-12-3-5-13(17)6-4-12/h3-6,8-9,11,21H,10H2,1H3,(H2,18,20)/t11-/m1/s1.
What are the key properties of 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea?
1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea has a molecular weight of 318.37 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea is sourced from PubChem (CID 3086671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).