bis[3-(dimethylamino)-1-benzothiophen-2-yl]methanone

C21H20N2OS2 — CID 21182891

IUPACbis[3-(dimethylamino)-1-benzothiophen-2-yl]methanone
SMILESCN(C)c1c(C(=O)c2sc3ccccc3c2N(C)C)sc2ccccc12
InChIInChI=1S/C21H20N2OS2/c1-22(2)17-13-9-5-7-11-15(13)25-20(17)19(24)21-18(23(3)4)14-10-6-8-12-16(14)26-21/h5-12H,1-4H3
InChIKeyBYNDKMWGJGBNQI-UHFFFAOYSA-N
MW380.54 g/mol
LogP5.48
Rot. Bonds4

About bis[3-(dimethylamino)-1-benzothiophen-2-yl]methanone

bis[3-(dimethylamino)-1-benzothiophen-2-yl]methanone (PubChem CID 21182891) has the molecular formula C21H20N2OS2 and a molecular weight of 380.54 g/mol. Its IUPAC name is bis[3-(dimethylamino)-1-benzothiophen-2-yl]methanone.

Molecular Properties

Compound Namebis[3-(dimethylamino)-1-benzothiophen-2-yl]methanone
PubChem CID21182891
Molecular FormulaC21H20N2OS2
Molecular Weight380.54 g/mol
Exact Mass380.10
IUPAC Namebis[3-(dimethylamino)-1-benzothiophen-2-yl]methanone
SMILESCN(C)c1c(C(=O)c2sc3ccccc3c2N(C)C)sc2ccccc12
InChIInChI=1S/C21H20N2OS2/c1-22(2)17-13-9-5-7-11-15(13)25-20(17)19(24)21-18(23(3)4)14-10-6-8-12-16(14)26-21/h5-12H,1-4H3
InChIKeyBYNDKMWGJGBNQI-UHFFFAOYSA-N
XLogP5.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.54
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis[3-(dimethylamino)-1-benzothiophen-2-yl]methanone?
The IUPAC name of bis[3-(dimethylamino)-1-benzothiophen-2-yl]methanone (CID 21182891) is bis[3-(dimethylamino)-1-benzothiophen-2-yl]methanone.
What is the SMILES notation for bis[3-(dimethylamino)-1-benzothiophen-2-yl]methanone?
The canonical SMILES for bis[3-(dimethylamino)-1-benzothiophen-2-yl]methanone is CN(C)c1c(C(=O)c2sc3ccccc3c2N(C)C)sc2ccccc12.
What is the InChIKey of bis[3-(dimethylamino)-1-benzothiophen-2-yl]methanone?
The InChIKey is BYNDKMWGJGBNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS2/c1-22(2)17-13-9-5-7-11-15(13)25-20(17)19(24)21-18(23(3)4)14-10-6-8-12-16(14)26-21/h5-12H,1-4H3.
What are the key properties of bis[3-(dimethylamino)-1-benzothiophen-2-yl]methanone?
bis[3-(dimethylamino)-1-benzothiophen-2-yl]methanone has a molecular weight of 380.54 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(dimethylamino)-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 21182891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).