1-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea

C16H16N2O2S — CID 154699712

IUPAC1-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea
SMILESC[C@@H](C#Cc1ccc(Cc2ccccc2)s1)N(O)C(N)=O
InChIInChI=1S/C16H16N2O2S/c1-12(18(20)16(17)19)7-8-14-9-10-15(21-14)11-13-5-3-2-4-6-13/h2-6,9-10,12,20H,11H2,1H3,(H2,17,19)/t12-/m0/s1
InChIKeyJONJCOZHGBDTBN-LBPRGKRZSA-N
MW300.38 g/mol
LogP2.85
Rot. Bonds3

About 1-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea

1-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea (PubChem CID 154699712) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea.

Molecular Properties

Compound Name1-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea
PubChem CID154699712
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name1-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea
SMILESC[C@@H](C#Cc1ccc(Cc2ccccc2)s1)N(O)C(N)=O
InChIInChI=1S/C16H16N2O2S/c1-12(18(20)16(17)19)7-8-14-9-10-15(21-14)11-13-5-3-2-4-6-13/h2-6,9-10,12,20H,11H2,1H3,(H2,17,19)/t12-/m0/s1
InChIKeyJONJCOZHGBDTBN-LBPRGKRZSA-N
XLogP2.85
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.85
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'}

Analyze 1-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea?
The IUPAC name of 1-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea (CID 154699712) is 1-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea.
What is the SMILES notation for 1-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea?
The canonical SMILES for 1-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea is C[C@@H](C#Cc1ccc(Cc2ccccc2)s1)N(O)C(N)=O.
What is the InChIKey of 1-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea?
The InChIKey is JONJCOZHGBDTBN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-12(18(20)16(17)19)7-8-14-9-10-15(21-14)11-13-5-3-2-4-6-13/h2-6,9-10,12,20H,11H2,1H3,(H2,17,19)/t12-/m0/s1.
What are the key properties of 1-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea?
1-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea has a molecular weight of 300.38 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea is sourced from PubChem (CID 154699712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).