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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Related Compounds

N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 104520929
N-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylpropanamide
CID 104520934
N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-2-methoxypropanamide
CID 113374803
3-[5-[(2-methoxyethylsulfamoylamino)methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 114816456
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 104772919
4-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-methylbenzamide
CID 107672392
2,5-dibromo-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]thiophene-3-carboxamide
CID 107963926
4-(3-hydroxyprop-1-ynyl)-2-[[methyl(methylsulfamoyl)amino]methyl]thiophene
CID 114811900
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide
CID 82842277
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide
CID 104520944
4-chloro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1-methylpyrazole-5-sulfonamide
CID 106315623
3-hydroxy-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]pyridine-4-carboxamide
CID 81442463

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).