N-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide

C14H18N2O3S — CID 79696554

IUPACN-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
SMILESCC(NC(=O)c1csc(C#CCCO)c1)C(=O)N(C)C
InChIInChI=1S/C14H18N2O3S/c1-10(14(19)16(2)3)15-13(18)11-8-12(20-9-11)6-4-5-7-17/h8-10,17H,5,7H2,1-3H3,(H,15,18)
InChIKeyAEHJNRVNXVYVTA-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.69
Rot. Bonds4

About N-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide

N-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide (PubChem CID 79696554) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
PubChem CID79696554
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC NameN-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
SMILESCC(NC(=O)c1csc(C#CCCO)c1)C(=O)N(C)C
InChIInChI=1S/C14H18N2O3S/c1-10(14(19)16(2)3)15-13(18)11-8-12(20-9-11)6-4-5-7-17/h8-10,17H,5,7H2,1-3H3,(H,15,18)
InChIKeyAEHJNRVNXVYVTA-UHFFFAOYSA-N
XLogP0.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.69
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-(4-hydroxybut-1-ynyl)-N-(4-methylhexan-2-yl)thiophene-3-carboxamide
CID 79695974
N-(2,3-dimethylbutyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696789
5-(4-hydroxybut-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
CID 79696129
N-[4-(dimethylamino)butyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696499
methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]propanoate
CID 79684750
5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide
CID 79696362
methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-methylamino]acetate
CID 79696062
methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-propan-2-ylamino]acetate
CID 79690411
5-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylthiophene-3-carboxamide
CID 79696690
N-(cyclopentylmethyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696333
5-(3-hydroxyprop-1-ynyl)-N-pentan-3-ylthiophene-3-carboxamide
CID 79694004
5-(4-hydroxybut-1-ynyl)-N-(3-methylsulfanylpropyl)thiophene-3-carboxamide
CID 79695901

Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The IUPAC name of N-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide (CID 79696554) is N-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide.
What is the SMILES notation for N-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The canonical SMILES for N-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide is CC(NC(=O)c1csc(C#CCCO)c1)C(=O)N(C)C.
What is the InChIKey of N-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
The InChIKey is AEHJNRVNXVYVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-10(14(19)16(2)3)15-13(18)11-8-12(20-9-11)6-4-5-7-17/h8-10,17H,5,7H2,1-3H3,(H,15,18).
What are the key properties of N-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide?
N-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide has a molecular weight of 294.38 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide is sourced from PubChem (CID 79696554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).