2-Thiopheneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester, hydrochloride

C20H24ClNO3S — CID 198920

IUPAC4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate;hydrochloride
SMILESCCN(CC)CC#CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CS2)O.Cl
InChIInChI=1S/C20H23NO3S.ClH/c1-3-21(4-2)14-8-9-15-24-19(22)20(23,18-13-10-16-25-18)17-11-6-5-7-12-17;/h5-7,10-13,16,23H,3-4,14-15H2,1-2H3;1H
InChIKeyRXVAOSKEPZWZSF-UHFFFAOYSA-N
MW393.90 g/mol
LogP—
Rot. Bonds8

About 2-Thiopheneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester, hydrochloride

2-Thiopheneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester, hydrochloride (PubChem CID 198920) has the molecular formula C20H24ClNO3S and a molecular weight of 393.90 g/mol. Its IUPAC name is 4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate;hydrochloride.

Molecular Properties

Compound Name2-Thiopheneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester, hydrochloride
PubChem CID198920
Molecular FormulaC20H24ClNO3S
Molecular Weight393.90 g/mol
Exact Mass393.12
IUPAC Name4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate;hydrochloride
SMILESCCN(CC)CC#CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CS2)O.Cl
InChIInChI=1S/C20H23NO3S.ClH/c1-3-21(4-2)14-8-9-15-24-19(22)20(23,18-13-10-16-25-18)17-11-6-5-7-12-17;/h5-7,10-13,16,23H,3-4,14-15H2,1-2H3;1H
InChIKeyRXVAOSKEPZWZSF-UHFFFAOYSA-N
XLogP—
TPSA78.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity488

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Penthienate
CID 6067
(3R)-1-Azabicyclo[2.2.2]oct-3-yl(2S)-hydroxy(phenyl)2-thienylacetate
CID 44232930
(3R)-1-Azabicyclo[2.2.2]oct-3-yl(2R)-hydroxy(phenyl)2-thienylacetate
CID 44236098
Penthienate Bromide
CID 6066
Heteronium Bromide
CID 13964
Ethanaminium, N,N-diethyl-2-((2-hydroxy-2-phenyl-2-(2-thienyl)acetyl)oxy)-N-methyl-, bromide (1:1)
CID 71891
2-(Diethylamino)ethyl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 24846938
2-(Diethylamino)ethyl (cyclopent-2-en-1-yl)(hydroxy)(thiophen-2-yl)acetate
CID 27275
1-Methylpiperidin-3-yl hydroxy(phenyl)(thiophen-2-yl)acetate--hydrogen chloride (1/1)
CID 37492
1-Methylpiperidin-3-yl hydroxy(phenyl)(thiophen-2-yl)acetate
CID 37493
1-Azoniabicyclo(3.3.1)nonan-3-ol, 1-methyl-, alpha-phenyl-2-thienylglycolate, bromide
CID 52165
2-Thiopheneacetic acid, alpha-cyclopentyl-alpha-hydroxy-, 2-(diethylamino)ethyl ester, hydrochloride (1:1)
CID 160713

Frequently Asked Questions

What is the IUPAC name of 2-Thiopheneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester, hydrochloride?
The IUPAC name of 2-Thiopheneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester, hydrochloride (CID 198920) is 4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate;hydrochloride.
What is the SMILES notation for 2-Thiopheneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester, hydrochloride?
The canonical SMILES for 2-Thiopheneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester, hydrochloride is CCN(CC)CC#CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CS2)O.Cl.
What is the InChIKey of 2-Thiopheneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester, hydrochloride?
The InChIKey is RXVAOSKEPZWZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S.ClH/c1-3-21(4-2)14-8-9-15-24-19(22)20(23,18-13-10-16-25-18)17-11-6-5-7-12-17;/h5-7,10-13,16,23H,3-4,14-15H2,1-2H3;1H.
What are the key properties of 2-Thiopheneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester, hydrochloride?
2-Thiopheneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester, hydrochloride has a molecular weight of 393.90 g/mol, XLogP of not available, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Thiopheneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester, hydrochloride is sourced from PubChem (CID 198920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).