3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide

C17H23NO2S — CID 79360345

IUPAC3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide
SMILESCC1(C)C(CNC(=O)c2sccc2C#CCCO)C1(C)C
InChIInChI=1S/C17H23NO2S/c1-16(2)13(17(16,3)4)11-18-15(20)14-12(8-10-21-14)7-5-6-9-19/h8,10,13,19H,6,9,11H2,1-4H3,(H,18,20)
InChIKeyJOGUCFPIWOPJLL-UHFFFAOYSA-N
MW305.44 g/mol
LogP2.89
Rot. Bonds4

About 3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide

3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide (PubChem CID 79360345) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide
PubChem CID79360345
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide
SMILESCC1(C)C(CNC(=O)c2sccc2C#CCCO)C1(C)C
InChIInChI=1S/C17H23NO2S/c1-16(2)13(17(16,3)4)11-18-15(20)14-12(8-10-21-14)7-5-6-9-19/h8,10,13,19H,6,9,11H2,1-4H3,(H,18,20)
InChIKeyJOGUCFPIWOPJLL-UHFFFAOYSA-N
XLogP2.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxybut-1-ynyl)-N-[(1-methylcyclopropyl)methyl]thiophene-2-carboxamide
CID 114101672
3-(4-hydroxybut-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
CID 63797586
N-[4-(dimethylamino)butyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63796452
3-(4-hydroxybut-1-ynyl)-N-(4-methylpentyl)thiophene-2-carboxamide
CID 63797508
3-(4-hydroxybut-1-ynyl)-N-(2-methylbutyl)thiophene-2-carboxamide
CID 63797666
N-[(1,1-dioxothiolan-2-yl)methyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 81041195
N-(2,2-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 79870685
3-(4-hydroxybut-1-ynyl)-N-[2-(1,3-thiazol-2-yl)ethyl]thiophene-2-carboxamide
CID 63797533
N-[2-(ethylsulfamoyl)ethyl]-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 106342103
3-(4-hydroxybut-1-ynyl)-N-(3-methylcyclopentyl)thiophene-2-carboxamide
CID 114550678
3-(4-hydroxybut-1-ynyl)-N-pyridin-4-ylthiophene-2-carboxamide
CID 63797936
N-(cyclobutylmethyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 55238972

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide (CID 79360345) is 3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide is CC1(C)C(CNC(=O)c2sccc2C#CCCO)C1(C)C.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide?
The InChIKey is JOGUCFPIWOPJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-16(2)13(17(16,3)4)11-18-15(20)14-12(8-10-21-14)7-5-6-9-19/h8,10,13,19H,6,9,11H2,1-4H3,(H,18,20).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide?
3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide has a molecular weight of 305.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 79360345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).