N,N-dimethyl-2-[3-[(1S)-1-pyridin-3-ylethyl]-1-benzothiophen-2-yl]ethanamine

C19H22N2S — CID 11515125

IUPACN,N-dimethyl-2-[3-[(1S)-1-pyridin-3-ylethyl]-1-benzothiophen-2-yl]ethanamine
SMILESC[C@@H](c1cccnc1)c1c(CCN(C)C)sc2ccccc12
InChIInChI=1S/C19H22N2S/c1-14(15-7-6-11-20-13-15)19-16-8-4-5-9-17(16)22-18(19)10-12-21(2)3/h4-9,11,13-14H,10,12H2,1-3H3/t14-/m0/s1
InChIKeyKAWDUHFGBOIYCO-AWEZNQCLSA-N
MW310.47 g/mol
LogP4.55
Rot. Bonds5

About N,N-dimethyl-2-[3-[(1S)-1-pyridin-3-ylethyl]-1-benzothiophen-2-yl]ethanamine

N,N-dimethyl-2-[3-[(1S)-1-pyridin-3-ylethyl]-1-benzothiophen-2-yl]ethanamine (PubChem CID 11515125) has the molecular formula C19H22N2S and a molecular weight of 310.47 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-[(1S)-1-pyridin-3-ylethyl]-1-benzothiophen-2-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-[(1S)-1-pyridin-3-ylethyl]-1-benzothiophen-2-yl]ethanamine
PubChem CID11515125
Molecular FormulaC19H22N2S
Molecular Weight310.47 g/mol
Exact Mass310.15
IUPAC NameN,N-dimethyl-2-[3-[(1S)-1-pyridin-3-ylethyl]-1-benzothiophen-2-yl]ethanamine
SMILESC[C@@H](c1cccnc1)c1c(CCN(C)C)sc2ccccc12
InChIInChI=1S/C19H22N2S/c1-14(15-7-6-11-20-13-15)19-16-8-4-5-9-17(16)22-18(19)10-12-21(2)3/h4-9,11,13-14H,10,12H2,1-3H3/t14-/m0/s1
InChIKeyKAWDUHFGBOIYCO-AWEZNQCLSA-N
XLogP4.55
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-[(1S)-1-pyridin-3-ylethyl]-1-benzothiophen-2-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[3-[(1S)-1-pyridin-3-ylethyl]-1-benzothiophen-2-yl]ethanamine (CID 11515125) is N,N-dimethyl-2-[3-[(1S)-1-pyridin-3-ylethyl]-1-benzothiophen-2-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[3-[(1S)-1-pyridin-3-ylethyl]-1-benzothiophen-2-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[3-[(1S)-1-pyridin-3-ylethyl]-1-benzothiophen-2-yl]ethanamine is C[C@@H](c1cccnc1)c1c(CCN(C)C)sc2ccccc12.
What is the InChIKey of N,N-dimethyl-2-[3-[(1S)-1-pyridin-3-ylethyl]-1-benzothiophen-2-yl]ethanamine?
The InChIKey is KAWDUHFGBOIYCO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N2S/c1-14(15-7-6-11-20-13-15)19-16-8-4-5-9-17(16)22-18(19)10-12-21(2)3/h4-9,11,13-14H,10,12H2,1-3H3/t14-/m0/s1.
What are the key properties of N,N-dimethyl-2-[3-[(1S)-1-pyridin-3-ylethyl]-1-benzothiophen-2-yl]ethanamine?
N,N-dimethyl-2-[3-[(1S)-1-pyridin-3-ylethyl]-1-benzothiophen-2-yl]ethanamine has a molecular weight of 310.47 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-[(1S)-1-pyridin-3-ylethyl]-1-benzothiophen-2-yl]ethanamine is sourced from PubChem (CID 11515125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).