2-[3-(1-imidazol-1-ylethyl)-1-benzothiophen-2-yl]-N,N-dimethylethanamine

C17H21N3S — CID 46884239

IUPAC2-[3-(1-imidazol-1-ylethyl)-1-benzothiophen-2-yl]-N,N-dimethylethanamine
SMILESCC(c1c(CCN(C)C)sc2ccccc12)n1ccnc1
InChIInChI=1S/C17H21N3S/c1-13(20-11-9-18-12-20)17-14-6-4-5-7-15(14)21-16(17)8-10-19(2)3/h4-7,9,11-13H,8,10H2,1-3H3
InChIKeyMSPFRPWEGPBFTC-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.81
Rot. Bonds5

About 2-[3-(1-imidazol-1-ylethyl)-1-benzothiophen-2-yl]-N,N-dimethylethanamine

2-[3-(1-imidazol-1-ylethyl)-1-benzothiophen-2-yl]-N,N-dimethylethanamine (PubChem CID 46884239) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-[3-(1-imidazol-1-ylethyl)-1-benzothiophen-2-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-(1-imidazol-1-ylethyl)-1-benzothiophen-2-yl]-N,N-dimethylethanamine
PubChem CID46884239
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name2-[3-(1-imidazol-1-ylethyl)-1-benzothiophen-2-yl]-N,N-dimethylethanamine
SMILESCC(c1c(CCN(C)C)sc2ccccc12)n1ccnc1
InChIInChI=1S/C17H21N3S/c1-13(20-11-9-18-12-20)17-14-6-4-5-7-15(14)21-16(17)8-10-19(2)3/h4-7,9,11-13H,8,10H2,1-3H3
InChIKeyMSPFRPWEGPBFTC-UHFFFAOYSA-N
XLogP3.81
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-imidazol-1-ylethyl)-1-benzothiophen-2-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-(1-imidazol-1-ylethyl)-1-benzothiophen-2-yl]-N,N-dimethylethanamine (CID 46884239) is 2-[3-(1-imidazol-1-ylethyl)-1-benzothiophen-2-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-(1-imidazol-1-ylethyl)-1-benzothiophen-2-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-(1-imidazol-1-ylethyl)-1-benzothiophen-2-yl]-N,N-dimethylethanamine is CC(c1c(CCN(C)C)sc2ccccc12)n1ccnc1.
What is the InChIKey of 2-[3-(1-imidazol-1-ylethyl)-1-benzothiophen-2-yl]-N,N-dimethylethanamine?
The InChIKey is MSPFRPWEGPBFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-13(20-11-9-18-12-20)17-14-6-4-5-7-15(14)21-16(17)8-10-19(2)3/h4-7,9,11-13H,8,10H2,1-3H3.
What are the key properties of 2-[3-(1-imidazol-1-ylethyl)-1-benzothiophen-2-yl]-N,N-dimethylethanamine?
2-[3-(1-imidazol-1-ylethyl)-1-benzothiophen-2-yl]-N,N-dimethylethanamine has a molecular weight of 299.44 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-imidazol-1-ylethyl)-1-benzothiophen-2-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 46884239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).