[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C12H14N2O3S2 — CID 79696531

IUPAC[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESNCC#Cc1cc(C(=O)N2CCS(=O)(=O)CC2)cs1
InChIInChI=1S/C12H14N2O3S2/c13-3-1-2-11-8-10(9-18-11)12(15)14-4-6-19(16,17)7-5-14/h8-9H,3-7,13H2
InChIKeyYMNWXFUSHBVBDO-UHFFFAOYSA-N
MW298.39 g/mol
LogP-0.07
Rot. Bonds1

About [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 79696531) has the molecular formula C12H14N2O3S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID79696531
Molecular FormulaC12H14N2O3S2
Molecular Weight298.39 g/mol
Exact Mass298.04
IUPAC Name[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESNCC#Cc1cc(C(=O)N2CCS(=O)(=O)CC2)cs1
InChIInChI=1S/C12H14N2O3S2/c13-3-1-2-11-8-10(9-18-11)12(15)14-4-6-19(16,17)7-5-14/h8-9H,3-7,13H2
InChIKeyYMNWXFUSHBVBDO-UHFFFAOYSA-N
XLogP-0.07
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethylpiperidin-1-yl)methanone
CID 79683936
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 79695986
[4-(3-aminoprop-1-ynyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 60822516
4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one
CID 79684444
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107225223
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 79683796
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 79683949
(5-bromothiophen-3-yl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43647141
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 79684116
1-[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]piperidine-4-carboxamide
CID 79692820
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 79683546
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-ethylazepan-1-yl)methanone
CID 104691240

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 79696531) is [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is NCC#Cc1cc(C(=O)N2CCS(=O)(=O)CC2)cs1.
What is the InChIKey of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is YMNWXFUSHBVBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c13-3-1-2-11-8-10(9-18-11)12(15)14-4-6-19(16,17)7-5-14/h8-9H,3-7,13H2.
What are the key properties of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 298.39 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 79696531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).