3-[4-(3,4-dimethoxyphenyl)thiophen-2-yl]-N-methylsulfonylbenzamide

C20H19NO5S2 — CID 71818443

IUPAC3-[4-(3,4-dimethoxyphenyl)thiophen-2-yl]-N-methylsulfonylbenzamide
SMILESCOc1ccc(-c2csc(-c3cccc(C(=O)NS(C)(=O)=O)c3)c2)cc1OC
InChIInChI=1S/C20H19NO5S2/c1-25-17-8-7-13(10-18(17)26-2)16-11-19(27-12-16)14-5-4-6-15(9-14)20(22)21-28(3,23)24/h4-12H,1-3H3,(H,21,22)
InChIKeyFCVOLBHVLGWOHS-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.79
Rot. Bonds6

About 3-[4-(3,4-dimethoxyphenyl)thiophen-2-yl]-N-methylsulfonylbenzamide

3-[4-(3,4-dimethoxyphenyl)thiophen-2-yl]-N-methylsulfonylbenzamide (PubChem CID 71818443) has the molecular formula C20H19NO5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[4-(3,4-dimethoxyphenyl)thiophen-2-yl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-[4-(3,4-dimethoxyphenyl)thiophen-2-yl]-N-methylsulfonylbenzamide
PubChem CID71818443
Molecular FormulaC20H19NO5S2
Molecular Weight417.51 g/mol
Exact Mass417.07
IUPAC Name3-[4-(3,4-dimethoxyphenyl)thiophen-2-yl]-N-methylsulfonylbenzamide
SMILESCOc1ccc(-c2csc(-c3cccc(C(=O)NS(C)(=O)=O)c3)c2)cc1OC
InChIInChI=1S/C20H19NO5S2/c1-25-17-8-7-13(10-18(17)26-2)16-11-19(27-12-16)14-5-4-6-15(9-14)20(22)21-28(3,23)24/h4-12H,1-3H3,(H,21,22)
InChIKeyFCVOLBHVLGWOHS-UHFFFAOYSA-N
XLogP3.79
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethoxyphenyl)thiophen-2-yl]-N-methylsulfonylbenzamide?
The IUPAC name of 3-[4-(3,4-dimethoxyphenyl)thiophen-2-yl]-N-methylsulfonylbenzamide (CID 71818443) is 3-[4-(3,4-dimethoxyphenyl)thiophen-2-yl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 3-[4-(3,4-dimethoxyphenyl)thiophen-2-yl]-N-methylsulfonylbenzamide?
The canonical SMILES for 3-[4-(3,4-dimethoxyphenyl)thiophen-2-yl]-N-methylsulfonylbenzamide is COc1ccc(-c2csc(-c3cccc(C(=O)NS(C)(=O)=O)c3)c2)cc1OC.
What is the InChIKey of 3-[4-(3,4-dimethoxyphenyl)thiophen-2-yl]-N-methylsulfonylbenzamide?
The InChIKey is FCVOLBHVLGWOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S2/c1-25-17-8-7-13(10-18(17)26-2)16-11-19(27-12-16)14-5-4-6-15(9-14)20(22)21-28(3,23)24/h4-12H,1-3H3,(H,21,22).
What are the key properties of 3-[4-(3,4-dimethoxyphenyl)thiophen-2-yl]-N-methylsulfonylbenzamide?
3-[4-(3,4-dimethoxyphenyl)thiophen-2-yl]-N-methylsulfonylbenzamide has a molecular weight of 417.51 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethoxyphenyl)thiophen-2-yl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 71818443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).