3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide

C13H16N2O3S — CID 106917655

IUPAC3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide
SMILESCNC(=O)CCN(C)C(=O)c1sccc1C#CCO
InChIInChI=1S/C13H16N2O3S/c1-14-11(17)5-7-15(2)13(18)12-10(4-3-8-16)6-9-19-12/h6,9,16H,5,7-8H2,1-2H3,(H,14,17)
InChIKeyNAPGBPGXDHCZIQ-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.30
Rot. Bonds4

About 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide

3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 106917655) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide
PubChem CID106917655
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide
SMILESCNC(=O)CCN(C)C(=O)c1sccc1C#CCO
InChIInChI=1S/C13H16N2O3S/c1-14-11(17)5-7-15(2)13(18)12-10(4-3-8-16)6-9-19-12/h6,9,16H,5,7-8H2,1-2H3,(H,14,17)
InChIKeyNAPGBPGXDHCZIQ-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

N-(2-ethoxyethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide
CID 81062453
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-pyridin-4-ylethyl)thiophene-2-carboxamide
CID 63796409
5-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 106917649
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)thiophene-2-carboxamide
CID 63797469
N-[2-(dimethylamino)propyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63796281
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
CID 63960346
3-(3-aminoprop-1-ynyl)-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 55238799
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-carboxamide
CID 63836480
N-[2-(dimethylcarbamoylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 83115570
N-[2-(dimethylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
CID 63798421
methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]-propylamino]acetate
CID 63798419
N-ethyl-3-(3-hydroxyprop-1-ynyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide
CID 63798173

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide (CID 106917655) is 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide is CNC(=O)CCN(C)C(=O)c1sccc1C#CCO.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide?
The InChIKey is NAPGBPGXDHCZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-14-11(17)5-7-15(2)13(18)12-10(4-3-8-16)6-9-19-12/h6,9,16H,5,7-8H2,1-2H3,(H,14,17).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide?
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]thiophene-2-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 3-(3-hydroxyprop-1-ynyl)-N-methyl-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 106917655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).