N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiane-2-carboxamide

C14H18N2O3S2 — CID 104521002

IUPACN-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiane-2-carboxamide
SMILESNCC#Cc1ccsc1CNC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C14H18N2O3S2/c15-7-3-4-11-6-8-20-12(11)10-16-14(17)13-5-1-2-9-21(13,18)19/h6,8,13H,1-2,5,7,9-10,15H2,(H,16,17)
InChIKeyMNJXMJRJJSYJBS-UHFFFAOYSA-N
MW326.44 g/mol
LogP0.64
Rot. Bonds3

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

N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiane-2-carboxamide (PubChem CID 104521002) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiane-2-carboxamide
PubChem CID104521002
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC NameN-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiane-2-carboxamide
SMILESNCC#Cc1ccsc1CNC(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C14H18N2O3S2/c15-7-3-4-11-6-8-20-12(11)10-16-14(17)13-5-1-2-9-21(13,18)19/h6,8,13H,1-2,5,7,9-10,15H2,(H,16,17)
InChIKeyMNJXMJRJJSYJBS-UHFFFAOYSA-N
XLogP0.64
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyridazine-4-carboxamide
CID 104671884
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-propylpentanamide
CID 82988192
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103209984
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3,4-dihydroxybenzamide
CID 107728882
3-(3-aminoprop-1-ynyl)-N-cycloheptylthiophene-2-carboxamide
CID 63801612
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2,5-dichlorothiophene-3-carboxamide
CID 107964048
2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone
CID 114969845
N-[2-(4-aminophenyl)ethyl]-1,1-dioxothiane-2-carboxamide
CID 104517302
methyl N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methylsulfamoyl]carbamate
CID 114465852
N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxothiane-2-carboxamide
CID 104521751
3-[2-(cyclopentylmethoxymethyl)thiophen-3-yl]prop-2-yn-1-amine
CID 66322666
N-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002378

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiane-2-carboxamide (CID 104521002) is N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiane-2-carboxamide is NCC#Cc1ccsc1CNC(=O)C1CCCCS1(=O)=O.
What is the InChIKey of N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiane-2-carboxamide?
The InChIKey is MNJXMJRJJSYJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c15-7-3-4-11-6-8-20-12(11)10-16-14(17)13-5-1-2-9-21(13,18)19/h6,8,13H,1-2,5,7,9-10,15H2,(H,16,17).
What are the key properties of N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiane-2-carboxamide?
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiane-2-carboxamide has a molecular weight of 326.44 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 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]-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104521002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).