5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-propan-2-yloxyethyl)thiophene-2-carboxamide

C15H21NO3S — CID 81062640

IUPAC5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-propan-2-yloxyethyl)thiophene-2-carboxamide
SMILESCC(C)OCCN(C)C(=O)c1ccc(C#CCCO)s1
InChIInChI=1S/C15H21NO3S/c1-12(2)19-11-9-16(3)15(18)14-8-7-13(20-14)6-4-5-10-17/h7-8,12,17H,5,9-11H2,1-3H3
InChIKeyRFKCEPOOQJGVLO-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.98
Rot. Bonds6

About 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-propan-2-yloxyethyl)thiophene-2-carboxamide

5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-propan-2-yloxyethyl)thiophene-2-carboxamide (PubChem CID 81062640) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-propan-2-yloxyethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-propan-2-yloxyethyl)thiophene-2-carboxamide
PubChem CID81062640
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-propan-2-yloxyethyl)thiophene-2-carboxamide
SMILESCC(C)OCCN(C)C(=O)c1ccc(C#CCCO)s1
InChIInChI=1S/C15H21NO3S/c1-12(2)19-11-9-16(3)15(18)14-8-7-13(20-14)6-4-5-10-17/h7-8,12,17H,5,9-11H2,1-3H3
InChIKeyRFKCEPOOQJGVLO-UHFFFAOYSA-N
XLogP1.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-propan-2-yloxyethyl)thiophene-2-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-propan-2-yloxyethyl)thiophene-2-carboxamide (CID 81062640) is 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-propan-2-yloxyethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-propan-2-yloxyethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-propan-2-yloxyethyl)thiophene-2-carboxamide is CC(C)OCCN(C)C(=O)c1ccc(C#CCCO)s1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-propan-2-yloxyethyl)thiophene-2-carboxamide?
The InChIKey is RFKCEPOOQJGVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-12(2)19-11-9-16(3)15(18)14-8-7-13(20-14)6-4-5-10-17/h7-8,12,17H,5,9-11H2,1-3H3.
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-propan-2-yloxyethyl)thiophene-2-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-propan-2-yloxyethyl)thiophene-2-carboxamide has a molecular weight of 295.40 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-propan-2-yloxyethyl)thiophene-2-carboxamide is sourced from PubChem (CID 81062640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).