N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide

C15H21NO3S — CID 79386106

IUPACN-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide
SMILESCCN(CC(C)(C)O)C(=O)c1sccc1C#CCCO
InChIInChI=1S/C15H21NO3S/c1-4-16(11-15(2,3)19)14(18)13-12(8-10-20-13)7-5-6-9-17/h8,10,17,19H,4,6,9,11H2,1-3H3
InChIKeyGWFGSUBCPUNZRR-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.72
Rot. Bonds5

About N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide

N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide (PubChem CID 79386106) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide
PubChem CID79386106
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC NameN-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide
SMILESCCN(CC(C)(C)O)C(=O)c1sccc1C#CCCO
InChIInChI=1S/C15H21NO3S/c1-4-16(11-15(2,3)19)14(18)13-12(8-10-20-13)7-5-6-9-17/h8,10,17,19H,4,6,9,11H2,1-3H3
InChIKeyGWFGSUBCPUNZRR-UHFFFAOYSA-N
XLogP1.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[ethyl-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]acetate
CID 63798000
3-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
CID 63960344
3-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylthiophene-2-carboxamide
CID 55239731
3-(4-hydroxybut-1-ynyl)-N-(2-methylbutyl)thiophene-2-carboxamide
CID 63797666
3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
CID 63797586
methyl 3-pent-1-ynylthiophene-2-carboxylate
CID 121221011
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
CID 63960346
methyl 2-[[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-propan-2-ylamino]acetate
CID 63798418
N-ethyl-N-(furan-2-ylmethyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63798156
N-ethyl-3-(3-hydroxyprop-1-ynyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide
CID 63798173
3-(3-aminoprop-1-ynyl)-N,N-dipropylthiophene-2-carboxamide
CID 63801431
[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 55238777

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide?
The IUPAC name of N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide (CID 79386106) is N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide.
What is the SMILES notation for N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide?
The canonical SMILES for N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide is CCN(CC(C)(C)O)C(=O)c1sccc1C#CCCO.
What is the InChIKey of N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide?
The InChIKey is GWFGSUBCPUNZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-4-16(11-15(2,3)19)14(18)13-12(8-10-20-13)7-5-6-9-17/h8,10,17,19H,4,6,9,11H2,1-3H3.
What are the key properties of N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide?
N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide has a molecular weight of 295.40 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(4-hydroxybut-1-ynyl)-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide is sourced from PubChem (CID 79386106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).