6-(dimethylamino)-3-[4-(dimethylamino)-2-methylthiophen-3-yl]-3H-2-benzofuran-1-one

C17H20N2O2S — CID 70552158

IUPAC6-(dimethylamino)-3-[4-(dimethylamino)-2-methylthiophen-3-yl]-3H-2-benzofuran-1-one
SMILESCc1scc(N(C)C)c1C1OC(=O)c2cc(N(C)C)ccc21
InChIInChI=1S/C17H20N2O2S/c1-10-15(14(9-22-10)19(4)5)16-12-7-6-11(18(2)3)8-13(12)17(20)21-16/h6-9,16H,1-5H3
InChIKeyNNNFOUXFFFEEDK-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.45
Rot. Bonds3

About 6-(dimethylamino)-3-[4-(dimethylamino)-2-methylthiophen-3-yl]-3H-2-benzofuran-1-one

6-(dimethylamino)-3-[4-(dimethylamino)-2-methylthiophen-3-yl]-3H-2-benzofuran-1-one (PubChem CID 70552158) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 6-(dimethylamino)-3-[4-(dimethylamino)-2-methylthiophen-3-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-(dimethylamino)-3-[4-(dimethylamino)-2-methylthiophen-3-yl]-3H-2-benzofuran-1-one
PubChem CID70552158
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name6-(dimethylamino)-3-[4-(dimethylamino)-2-methylthiophen-3-yl]-3H-2-benzofuran-1-one
SMILESCc1scc(N(C)C)c1C1OC(=O)c2cc(N(C)C)ccc21
InChIInChI=1S/C17H20N2O2S/c1-10-15(14(9-22-10)19(4)5)16-12-7-6-11(18(2)3)8-13(12)17(20)21-16/h6-9,16H,1-5H3
InChIKeyNNNFOUXFFFEEDK-UHFFFAOYSA-N
XLogP3.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-3-[4-(dimethylamino)-2-methylthiophen-3-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 6-(dimethylamino)-3-[4-(dimethylamino)-2-methylthiophen-3-yl]-3H-2-benzofuran-1-one (CID 70552158) is 6-(dimethylamino)-3-[4-(dimethylamino)-2-methylthiophen-3-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-(dimethylamino)-3-[4-(dimethylamino)-2-methylthiophen-3-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 6-(dimethylamino)-3-[4-(dimethylamino)-2-methylthiophen-3-yl]-3H-2-benzofuran-1-one is Cc1scc(N(C)C)c1C1OC(=O)c2cc(N(C)C)ccc21.
What is the InChIKey of 6-(dimethylamino)-3-[4-(dimethylamino)-2-methylthiophen-3-yl]-3H-2-benzofuran-1-one?
The InChIKey is NNNFOUXFFFEEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-10-15(14(9-22-10)19(4)5)16-12-7-6-11(18(2)3)8-13(12)17(20)21-16/h6-9,16H,1-5H3.
What are the key properties of 6-(dimethylamino)-3-[4-(dimethylamino)-2-methylthiophen-3-yl]-3H-2-benzofuran-1-one?
6-(dimethylamino)-3-[4-(dimethylamino)-2-methylthiophen-3-yl]-3H-2-benzofuran-1-one has a molecular weight of 316.43 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-3-[4-(dimethylamino)-2-methylthiophen-3-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 70552158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).