ethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate

C12H16N2O5S2 — CID 114465712

IUPACethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)N(C)Cc1cc(C#CCO)cs1
InChIInChI=1S/C12H16N2O5S2/c1-3-19-12(16)13-21(17,18)14(2)8-11-7-10(9-20-11)5-4-6-15/h7,9,15H,3,6,8H2,1-2H3,(H,13,16)
InChIKeyPDFRKKZHWFXARS-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.51
Rot. Bonds5

About ethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate

ethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate (PubChem CID 114465712) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate
PubChem CID114465712
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Nameethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)N(C)Cc1cc(C#CCO)cs1
InChIInChI=1S/C12H16N2O5S2/c1-3-19-12(16)13-21(17,18)14(2)8-11-7-10(9-20-11)5-4-6-15/h7,9,15H,3,6,8H2,1-2H3,(H,13,16)
InChIKeyPDFRKKZHWFXARS-UHFFFAOYSA-N
XLogP0.51
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate?
The IUPAC name of ethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate (CID 114465712) is ethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate.
What is the SMILES notation for ethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate?
The canonical SMILES for ethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate is CCOC(=O)NS(=O)(=O)N(C)Cc1cc(C#CCO)cs1.
What is the InChIKey of ethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate?
The InChIKey is PDFRKKZHWFXARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c1-3-19-12(16)13-21(17,18)14(2)8-11-7-10(9-20-11)5-4-6-15/h7,9,15H,3,6,8H2,1-2H3,(H,13,16).
What are the key properties of ethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate?
ethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate has a molecular weight of 332.40 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate is sourced from PubChem (CID 114465712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).