5-(4-hydroxybut-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide

C13H16N2O3S — CID 79696129

IUPAC5-(4-hydroxybut-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
SMILESCNC(=O)CN(C)C(=O)c1csc(C#CCCO)c1
InChIInChI=1S/C13H16N2O3S/c1-14-12(17)8-15(2)13(18)10-7-11(19-9-10)5-3-4-6-16/h7,9,16H,4,6,8H2,1-2H3,(H,14,17)
InChIKeyPVJWZMLVFHFCCB-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.30
Rot. Bonds4

About 5-(4-hydroxybut-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide

5-(4-hydroxybut-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide (PubChem CID 79696129) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
PubChem CID79696129
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
SMILESCNC(=O)CN(C)C(=O)c1csc(C#CCCO)c1
InChIInChI=1S/C13H16N2O3S/c1-14-12(17)8-15(2)13(18)10-7-11(19-9-10)5-3-4-6-16/h7,9,16H,4,6,8H2,1-2H3,(H,14,17)
InChIKeyPVJWZMLVFHFCCB-UHFFFAOYSA-N
XLogP0.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.30
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

5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
CID 79696873
methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-methylamino]acetate
CID 79696062
5-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylthiophene-3-carboxamide
CID 79696690
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(pyridin-2-ylmethyl)thiophene-3-carboxamide
CID 79692610
N-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696554
N-[4-(dimethylamino)butyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696499
methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-propan-2-ylamino]acetate
CID 79690411
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylpiperidin-4-yl)thiophene-3-carboxamide
CID 79692421
N-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696789
5-(4-hydroxybut-1-ynyl)-N-[2-(methylsulfamoyl)ethyl]thiophene-3-carboxamide
CID 106342094
5-(4-hydroxybut-1-ynyl)-N-[(2-methylphenyl)methyl]thiophene-3-carboxamide
CID 79689878
5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 61074964

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide (CID 79696129) is 5-(4-hydroxybut-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide is CNC(=O)CN(C)C(=O)c1csc(C#CCCO)c1.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide?
The InChIKey is PVJWZMLVFHFCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-14-12(17)8-15(2)13(18)10-7-11(19-9-10)5-3-4-6-16/h7,9,16H,4,6,8H2,1-2H3,(H,14,17).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide?
5-(4-hydroxybut-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide has a molecular weight of 280.35 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 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-(methylamino)-2-oxoethyl]thiophene-3-carboxamide is sourced from PubChem (CID 79696129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).