3-[5-[[[(1R)-1-phenylethyl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol

C16H17NOS — CID 59562951

IUPAC3-[5-[[[(1R)-1-phenylethyl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESC[C@@H](NCc1cc(C#CCO)cs1)c1ccccc1
InChIInChI=1S/C16H17NOS/c1-13(15-7-3-2-4-8-15)17-11-16-10-14(12-19-16)6-5-9-18/h2-4,7-8,10,12-13,17-18H,9,11H2,1H3/t13-/m1/s1
InChIKeyLWYOMYVDOLDHSB-CYBMUJFWSA-N
MW271.39 g/mol
LogP2.94
Rot. Bonds4

About 3-[5-[[[(1R)-1-phenylethyl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[[[(1R)-1-phenylethyl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 59562951) has the molecular formula C16H17NOS and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-[5-[[[(1R)-1-phenylethyl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[[(1R)-1-phenylethyl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID59562951
Molecular FormulaC16H17NOS
Molecular Weight271.39 g/mol
Exact Mass271.10
IUPAC Name3-[5-[[[(1R)-1-phenylethyl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESC[C@@H](NCc1cc(C#CCO)cs1)c1ccccc1
InChIInChI=1S/C16H17NOS/c1-13(15-7-3-2-4-8-15)17-11-16-10-14(12-19-16)6-5-9-18/h2-4,7-8,10,12-13,17-18H,9,11H2,1H3/t13-/m1/s1
InChIKeyLWYOMYVDOLDHSB-CYBMUJFWSA-N
XLogP2.94
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[(1R)-1-phenylethyl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[[(1R)-1-phenylethyl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 59562951) is 3-[5-[[[(1R)-1-phenylethyl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[[(1R)-1-phenylethyl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[[(1R)-1-phenylethyl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol is C[C@@H](NCc1cc(C#CCO)cs1)c1ccccc1.
What is the InChIKey of 3-[5-[[[(1R)-1-phenylethyl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is LWYOMYVDOLDHSB-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17NOS/c1-13(15-7-3-2-4-8-15)17-11-16-10-14(12-19-16)6-5-9-18/h2-4,7-8,10,12-13,17-18H,9,11H2,1H3/t13-/m1/s1.
What are the key properties of 3-[5-[[[(1R)-1-phenylethyl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[[(1R)-1-phenylethyl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 271.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[(1R)-1-phenylethyl]amino]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 59562951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).