(1S)-4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-2-yn-1-ol

C18H21NOS — CID 7117868

IUPAC(1S)-4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-2-yn-1-ol
SMILESCCN(CC)CC#C[C@@](O)(c1ccccc1)c1cccs1
InChIInChI=1S/C18H21NOS/c1-3-19(4-2)14-9-13-18(20,17-12-8-15-21-17)16-10-6-5-7-11-16/h5-8,10-12,15,20H,3-4,14H2,1-2H3/t18-/m1/s1
InChIKeySXVKTKWFUYPPRC-GOSISDBHSA-N
MW299.44 g/mol
LogP3.33
Rot. Bonds5

About (1S)-4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-2-yn-1-ol

(1S)-4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-2-yn-1-ol (PubChem CID 7117868) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is (1S)-4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-2-yn-1-ol.

Molecular Properties

Compound Name(1S)-4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-2-yn-1-ol
PubChem CID7117868
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name(1S)-4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-2-yn-1-ol
SMILESCCN(CC)CC#C[C@@](O)(c1ccccc1)c1cccs1
InChIInChI=1S/C18H21NOS/c1-3-19(4-2)14-9-13-18(20,17-12-8-15-21-17)16-10-6-5-7-11-16/h5-8,10-12,15,20H,3-4,14H2,1-2H3/t18-/m1/s1
InChIKeySXVKTKWFUYPPRC-GOSISDBHSA-N
XLogP3.33
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-2-yn-1-ol with MolForge

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Related Compounds

(1S)-4-methyl-1-phenyl-1-thiophen-2-ylpent-2-yne-1,4-diol
CID 751171
1,1-diphenylpent-2-yn-1-ol
CID 155311786
(1R)-1-phenyl-1-thiophen-2-ylethanol
CID 674763
[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 14985794
[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;hydrochloride
CID 19817175
7-(diethylamino)-2-methyl-3-phenylhept-5-yn-3-ol
CID 102551639
4-[benzyl(methyl)amino]-1,1-diphenylbut-2-yn-1-ol;hydrochloride
CID 52997639
4-(diethylamino)-4-methyl-1,1-diphenylpent-2-yn-1-ol
CID 2835423
[4-(dimethylamino)phenyl]-phenyl-thiophen-2-ylmethanol
CID 14324031
ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylbut-3-ynoate
CID 72974666
1-cyclohexyl-5-(diethylamino)-1-phenylpent-3-yn-1-ol chloride
CID 53350693
(1S)-1-amino-1-thiophen-2-ylbutan-1-ol
CID 67452361

Frequently Asked Questions

What is the IUPAC name of (1S)-4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-2-yn-1-ol?
The IUPAC name of (1S)-4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-2-yn-1-ol (CID 7117868) is (1S)-4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-2-yn-1-ol.
What is the SMILES notation for (1S)-4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-2-yn-1-ol?
The canonical SMILES for (1S)-4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-2-yn-1-ol is CCN(CC)CC#C[C@@](O)(c1ccccc1)c1cccs1.
What is the InChIKey of (1S)-4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-2-yn-1-ol?
The InChIKey is SXVKTKWFUYPPRC-GOSISDBHSA-N. The full InChI is InChI=1S/C18H21NOS/c1-3-19(4-2)14-9-13-18(20,17-12-8-15-21-17)16-10-6-5-7-11-16/h5-8,10-12,15,20H,3-4,14H2,1-2H3/t18-/m1/s1.
What are the key properties of (1S)-4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-2-yn-1-ol?
(1S)-4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-2-yn-1-ol has a molecular weight of 299.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-2-yn-1-ol is sourced from PubChem (CID 7117868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).