N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydroxybenzamide

C15H14N2O3S — CID 107728882

IUPACN-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydroxybenzamide
SMILESNCC#Cc1ccsc1CNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C15H14N2O3S/c16-6-1-2-10-5-7-21-14(10)9-17-15(20)11-3-4-12(18)13(19)8-11/h3-5,7-8,18-19H,6,9,16H2,(H,17,20)
InChIKeyHFIZGKYAYGARES-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.40
Rot. Bonds3

About N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydroxybenzamide

N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydroxybenzamide (PubChem CID 107728882) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydroxybenzamide
PubChem CID107728882
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC NameN-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydroxybenzamide
SMILESNCC#Cc1ccsc1CNC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C15H14N2O3S/c16-6-1-2-10-5-7-21-14(10)9-17-15(20)11-3-4-12(18)13(19)8-11/h3-5,7-8,18-19H,6,9,16H2,(H,17,20)
InChIKeyHFIZGKYAYGARES-UHFFFAOYSA-N
XLogP1.40
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydroxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyridazine-4-carboxamide
CID 104671884
4-(3-aminoprop-1-ynyl)-N-[(3-bromothiophen-2-yl)methyl]-3-chlorobenzamide
CID 81293972
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2,5-dichlorothiophene-3-carboxamide
CID 107964048
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-propylpentanamide
CID 82988192
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-methoxypyridine-4-carboxamide
CID 105064279
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103209984
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(thiophen-3-ylmethyl)benzamide
CID 63244383
N-[(3-bromothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide
CID 113434715
N-[[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thieno[3,2-b]thiophene-5-carboxamide
CID 80738759
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(thiophen-3-ylmethyl)benzamide
CID 63244337
3-(3-aminoprop-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 63798987
3-(3-aminoprop-1-ynyl)-4-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106383203

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydroxybenzamide?
The IUPAC name of N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydroxybenzamide (CID 107728882) is N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydroxybenzamide.
What is the SMILES notation for N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydroxybenzamide?
The canonical SMILES for N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydroxybenzamide is NCC#Cc1ccsc1CNC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydroxybenzamide?
The InChIKey is HFIZGKYAYGARES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c16-6-1-2-10-5-7-21-14(10)9-17-15(20)11-3-4-12(18)13(19)8-11/h3-5,7-8,18-19H,6,9,16H2,(H,17,20).
What are the key properties of N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydroxybenzamide?
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydroxybenzamide has a molecular weight of 302.36 g/mol, XLogP of 1.40, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydroxybenzamide is sourced from PubChem (CID 107728882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).