N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide

C12H15NO4S2 — CID 104520948

IUPACN-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)NCc1cc(C#CCO)cs1)S(C)(=O)=O
InChIInChI=1S/C12H15NO4S2/c1-9(19(2,16)17)12(15)13-7-11-6-10(8-18-11)4-3-5-14/h6,8-9,14H,5,7H2,1-2H3,(H,13,15)
InChIKeyDVWDCNAXCNAYQH-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.14
Rot. Bonds4

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

N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide (PubChem CID 104520948) has the molecular formula C12H15NO4S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide
PubChem CID104520948
Molecular FormulaC12H15NO4S2
Molecular Weight301.39 g/mol
Exact Mass301.04
IUPAC NameN-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide
SMILESCC(C(=O)NCc1cc(C#CCO)cs1)S(C)(=O)=O
InChIInChI=1S/C12H15NO4S2/c1-9(19(2,16)17)12(15)13-7-11-6-10(8-18-11)4-3-5-14/h6,8-9,14H,5,7H2,1-2H3,(H,13,15)
InChIKeyDVWDCNAXCNAYQH-UHFFFAOYSA-N
XLogP0.14
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide?
The IUPAC name of N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide (CID 104520948) is N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide?
The canonical SMILES for N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide is CC(C(=O)NCc1cc(C#CCO)cs1)S(C)(=O)=O.
What is the InChIKey of N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide?
The InChIKey is DVWDCNAXCNAYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S2/c1-9(19(2,16)17)12(15)13-7-11-6-10(8-18-11)4-3-5-14/h6,8-9,14H,5,7H2,1-2H3,(H,13,15).
What are the key properties of N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide?
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide has a molecular weight of 301.39 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 104520948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).