5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methyl-N-methylsulfonylbenzamide

C17H17NO5S2 — CID 118797902

IUPAC5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methyl-N-methylsulfonylbenzamide
SMILESCOc1cc(C)c(C(=O)NS(C)(=O)=O)cc1-c1ccc(C#CCO)s1
InChIInChI=1S/C17H17NO5S2/c1-11-9-15(23-2)14(10-13(11)17(20)18-25(3,21)22)16-7-6-12(24-16)5-4-8-19/h6-7,9-10,19H,8H2,1-3H3,(H,18,20)
InChIKeyBQEHLOAHCIMXML-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.77
Rot. Bonds4

About 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methyl-N-methylsulfonylbenzamide

5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methyl-N-methylsulfonylbenzamide (PubChem CID 118797902) has the molecular formula C17H17NO5S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methyl-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methyl-N-methylsulfonylbenzamide
PubChem CID118797902
Molecular FormulaC17H17NO5S2
Molecular Weight379.46 g/mol
Exact Mass379.05
IUPAC Name5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methyl-N-methylsulfonylbenzamide
SMILESCOc1cc(C)c(C(=O)NS(C)(=O)=O)cc1-c1ccc(C#CCO)s1
InChIInChI=1S/C17H17NO5S2/c1-11-9-15(23-2)14(10-13(11)17(20)18-25(3,21)22)16-7-6-12(24-16)5-4-8-19/h6-7,9-10,19H,8H2,1-3H3,(H,18,20)
InChIKeyBQEHLOAHCIMXML-UHFFFAOYSA-N
XLogP1.77
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methylbenzamide
CID 127043024
N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxybenzamide
CID 127043025
3-[4-(3,4-dimethoxyphenyl)thiophen-2-yl]-N-methylsulfonylbenzamide
CID 71818443
4-[4-(3,4-dimethoxyphenyl)thiophen-2-yl]-N-methylsulfonylbenzamide
CID 71818444
5-[5-(3-Hydroxyprop-1-Yn-1-Yl)thiophen-2-Yl]-2,4-Dimethoxy-N-{[(1r,3r)-3-Methoxycyclohexyl]sulfonyl}benzamide
CID 121232429
3-Methoxy-2-methyl-4-thiophen-2-ylbenzamide
CID 67414313
4-Methoxy-3-thiophen-3-ylbenzamide
CID 69587138
5-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-3-methyl-N-methylsulfonylthiophene-2-carboxamide
CID 70891053
2-[2-(3-Methoxy-2,4,6-trimethylphenyl)acetyl]thiophene-3-sulfonamide
CID 142645350
3-[(2,6-dimethylphenyl)methoxy]-4-methyl-N-thiophen-2-ylsulfonylbenzamide
CID 176124163

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methyl-N-methylsulfonylbenzamide?
The IUPAC name of 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methyl-N-methylsulfonylbenzamide (CID 118797902) is 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methyl-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methyl-N-methylsulfonylbenzamide?
The canonical SMILES for 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methyl-N-methylsulfonylbenzamide is COc1cc(C)c(C(=O)NS(C)(=O)=O)cc1-c1ccc(C#CCO)s1.
What is the InChIKey of 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methyl-N-methylsulfonylbenzamide?
The InChIKey is BQEHLOAHCIMXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S2/c1-11-9-15(23-2)14(10-13(11)17(20)18-25(3,21)22)16-7-6-12(24-16)5-4-8-19/h6-7,9-10,19H,8H2,1-3H3,(H,18,20).
What are the key properties of 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methyl-N-methylsulfonylbenzamide?
5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methyl-N-methylsulfonylbenzamide has a molecular weight of 379.46 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methyl-N-methylsulfonylbenzamide is sourced from PubChem (CID 118797902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).