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'}

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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).