N-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide

C13H16N2O3S — CID 79981469

IUPACN-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCC(=O)N(C)C)sc1C#CCO
InChIInChI=1S/C13H16N2O3S/c1-9-7-11(19-10(9)5-4-6-16)13(18)14-8-12(17)15(2)3/h7,16H,6,8H2,1-3H3,(H,14,18)
InChIKeyZCMDJYODCNLJFK-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.22
Rot. Bonds3

About N-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide

N-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide (PubChem CID 79981469) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
PubChem CID79981469
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC NameN-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCC(=O)N(C)C)sc1C#CCO
InChIInChI=1S/C13H16N2O3S/c1-9-7-11(19-10(9)5-4-6-16)13(18)14-8-12(17)15(2)3/h7,16H,6,8H2,1-3H3,(H,14,18)
InChIKeyZCMDJYODCNLJFK-UHFFFAOYSA-N
XLogP0.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.22
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-(ethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79982217
N-(2,2-difluoroethyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 113303985
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(3-methylbutyl)thiophene-2-carboxamide
CID 79981758
N-(5-amino-5-oxopentyl)-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 106240566
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(1-methylcyclopentyl)methyl]thiophene-2-carboxamide
CID 79990358
N,N-diethyl-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79981893
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide
CID 79977680
N-(3-hydroxypropyl)-5-(3-hydroxyprop-1-ynyl)-N,4-dimethylthiophene-2-carboxamide
CID 114230671
ethyl 2-[[5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carbonyl]amino]propanoate
CID 79981948
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-[(4-methylcyclohexyl)methyl]thiophene-2-carboxamide
CID 79977534
N-[(5-bromothiophen-2-yl)methyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide
CID 79989768
5-(3-hydroxyprop-1-ynyl)-4-methyl-N-(5,5,5-trifluoropentyl)thiophene-2-carboxamide
CID 115521791

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide (CID 79981469) is N-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide is Cc1cc(C(=O)NCC(=O)N(C)C)sc1C#CCO.
What is the InChIKey of N-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
The InChIKey is ZCMDJYODCNLJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-9-7-11(19-10(9)5-4-6-16)13(18)14-8-12(17)15(2)3/h7,16H,6,8H2,1-3H3,(H,14,18).
What are the key properties of N-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide?
N-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide has a molecular weight of 280.35 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)-4-methylthiophene-2-carboxamide is sourced from PubChem (CID 79981469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).