3-(4-hydroxybut-1-ynyl)-N-(2-methyloxolan-3-yl)thiophene-2-carboxamide

C14H17NO3S — CID 82736064

IUPAC3-(4-hydroxybut-1-ynyl)-N-(2-methyloxolan-3-yl)thiophene-2-carboxamide
SMILESCC1OCCC1NC(=O)c1sccc1C#CCCO
InChIInChI=1S/C14H17NO3S/c1-10-12(5-8-18-10)15-14(17)13-11(6-9-19-13)4-2-3-7-16/h6,9-10,12,16H,3,5,7-8H2,1H3,(H,15,17)
InChIKeyONTGZACKYYTYGW-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.39
Rot. Bonds3

About 3-(4-hydroxybut-1-ynyl)-N-(2-methyloxolan-3-yl)thiophene-2-carboxamide

3-(4-hydroxybut-1-ynyl)-N-(2-methyloxolan-3-yl)thiophene-2-carboxamide (PubChem CID 82736064) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-(4-hydroxybut-1-ynyl)-N-(2-methyloxolan-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(4-hydroxybut-1-ynyl)-N-(2-methyloxolan-3-yl)thiophene-2-carboxamide
PubChem CID82736064
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-(4-hydroxybut-1-ynyl)-N-(2-methyloxolan-3-yl)thiophene-2-carboxamide
SMILESCC1OCCC1NC(=O)c1sccc1C#CCCO
InChIInChI=1S/C14H17NO3S/c1-10-12(5-8-18-10)15-14(17)13-11(6-9-19-13)4-2-3-7-16/h6,9-10,12,16H,3,5,7-8H2,1H3,(H,15,17)
InChIKeyONTGZACKYYTYGW-UHFFFAOYSA-N
XLogP1.39
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.39
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

N-(3-ethyl-2-methylcyclopentyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 64914249
N-(1,3-dimethylpiperidin-4-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 114505804
3-(4-hydroxybut-1-ynyl)-N-(3-methylcyclopentyl)thiophene-2-carboxamide
CID 114550678
N-(3,4-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 64741832
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63797094
3-(3-hydroxyprop-1-ynyl)-N-(2-methylcyclopropyl)thiophene-2-carboxamide
CID 63797837
N-(2,2-dimethylcyclohexyl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 79870685
3-(4-hydroxybut-1-ynyl)-N-[1-(oxolan-2-yl)ethyl]thiophene-2-carboxamide
CID 63797263
N-(2,3-dimethylcyclopentyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 64921671
3-(4-hydroxybut-1-ynyl)-N-(1-methylpiperidin-3-yl)thiophene-2-carboxamide
CID 63796588
3-(4-hydroxybut-1-ynyl)-N-(6-oxopiperidin-3-yl)thiophene-2-carboxamide
CID 63797868
N-(1-cyclopropylbutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 63995980

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(2-methyloxolan-3-yl)thiophene-2-carboxamide?
The IUPAC name of 3-(4-hydroxybut-1-ynyl)-N-(2-methyloxolan-3-yl)thiophene-2-carboxamide (CID 82736064) is 3-(4-hydroxybut-1-ynyl)-N-(2-methyloxolan-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(4-hydroxybut-1-ynyl)-N-(2-methyloxolan-3-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-(4-hydroxybut-1-ynyl)-N-(2-methyloxolan-3-yl)thiophene-2-carboxamide is CC1OCCC1NC(=O)c1sccc1C#CCCO.
What is the InChIKey of 3-(4-hydroxybut-1-ynyl)-N-(2-methyloxolan-3-yl)thiophene-2-carboxamide?
The InChIKey is ONTGZACKYYTYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10-12(5-8-18-10)15-14(17)13-11(6-9-19-13)4-2-3-7-16/h6,9-10,12,16H,3,5,7-8H2,1H3,(H,15,17).
What are the key properties of 3-(4-hydroxybut-1-ynyl)-N-(2-methyloxolan-3-yl)thiophene-2-carboxamide?
3-(4-hydroxybut-1-ynyl)-N-(2-methyloxolan-3-yl)thiophene-2-carboxamide has a molecular weight of 279.36 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybut-1-ynyl)-N-(2-methyloxolan-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 82736064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).