methyl 4-[[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-methylamino]butanoate

C14H17NO4S — CID 79696701

IUPACmethyl 4-[[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1csc(C#CCO)c1
InChIInChI=1S/C14H17NO4S/c1-15(7-3-6-13(17)19-2)14(18)11-9-12(20-10-11)5-4-8-16/h9-10,16H,3,6-8H2,1-2H3
InChIKeyBNEDRTOCIDMINN-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.12
Rot. Bonds5

About methyl 4-[[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-methylamino]butanoate

methyl 4-[[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-methylamino]butanoate (PubChem CID 79696701) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 4-[[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-methylamino]butanoate
PubChem CID79696701
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl 4-[[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1csc(C#CCO)c1
InChIInChI=1S/C14H17NO4S/c1-15(7-3-6-13(17)19-2)14(18)11-9-12(20-10-11)5-4-8-16/h9-10,16H,3,6-8H2,1-2H3
InChIKeyBNEDRTOCIDMINN-UHFFFAOYSA-N
XLogP1.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-methylamino]butanoate with MolForge

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Related Compounds

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-(3-hydroxyprop-1-ynyl)-N-methyl-N-(3-methylbutan-2-yl)thiophene-3-carboxamide
CID 79696540
N-butyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79695876
5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiophene-3-carboxamide
CID 79695971
5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)thiophene-3-carboxamide
CID 79690255
5-bromo-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylthiophene-3-carboxamide
CID 107963911
methyl 4-[[4-(hydroxymethyl)benzoyl]-methylamino]butanoate
CID 55006062
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79696423
5-(4-hydroxybut-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
CID 79696129
methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-propan-2-ylamino]acetate
CID 79690411
5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
CID 79696873

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-methylamino]butanoate?
The IUPAC name of methyl 4-[[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-methylamino]butanoate (CID 79696701) is methyl 4-[[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-methylamino]butanoate.
What is the SMILES notation for methyl 4-[[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-methylamino]butanoate?
The canonical SMILES for methyl 4-[[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1csc(C#CCO)c1.
What is the InChIKey of methyl 4-[[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-methylamino]butanoate?
The InChIKey is BNEDRTOCIDMINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-15(7-3-6-13(17)19-2)14(18)11-9-12(20-10-11)5-4-8-16/h9-10,16H,3,6-8H2,1-2H3.
What are the key properties of methyl 4-[[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-methylamino]butanoate?
methyl 4-[[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-methylamino]butanoate has a molecular weight of 295.36 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-methylamino]butanoate is sourced from PubChem (CID 79696701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).