(1S)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine

C18H20N2S — CID 81391934

IUPAC(1S)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine
SMILESCc1c(C(C)N[C@@H](C)c2cccnc2)sc2ccccc12
InChIInChI=1S/C18H20N2S/c1-12-16-8-4-5-9-17(16)21-18(12)14(3)20-13(2)15-7-6-10-19-11-15/h4-11,13-14,20H,1-3H3/t13-,14?/m0/s1
InChIKeyLFCWVXOYZKSKCN-LSLKUGRBSA-N
MW296.44 g/mol
LogP5.02
Rot. Bonds4

About (1S)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine

(1S)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine (PubChem CID 81391934) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is (1S)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine
PubChem CID81391934
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name(1S)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine
SMILESCc1c(C(C)N[C@@H](C)c2cccnc2)sc2ccccc12
InChIInChI=1S/C18H20N2S/c1-12-16-8-4-5-9-17(16)21-18(12)14(3)20-13(2)15-7-6-10-19-11-15/h4-11,13-14,20H,1-3H3/t13-,14?/m0/s1
InChIKeyLFCWVXOYZKSKCN-LSLKUGRBSA-N
XLogP5.02
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.44
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-phenylethanamine
CID 81351876
(1S)-1-phenyl-N-[(1S)-1-pyridin-3-ylethyl]ethanamine
CID 11413502
(1S)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-pyridin-3-ylethanamine
CID 81344838
(1R)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-pyridin-3-ylethanamine
CID 81393232
(1S)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine
CID 81345327
1-(4-iodophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine
CID 81345023
N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]but-3-yn-2-amine
CID 114415554
1-(3-methyl-1-benzothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 106282077
(1R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 78978147
2-[1-[[(1R)-1-pyridin-3-ylethyl]amino]ethyl]phenol
CID 81407326
1-(4-fluorophenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 81406480
1-(4-bromophenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 79690838

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine?
The IUPAC name of (1S)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine (CID 81391934) is (1S)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine.
What is the SMILES notation for (1S)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine?
The canonical SMILES for (1S)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine is Cc1c(C(C)N[C@@H](C)c2cccnc2)sc2ccccc12.
What is the InChIKey of (1S)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine?
The InChIKey is LFCWVXOYZKSKCN-LSLKUGRBSA-N. The full InChI is InChI=1S/C18H20N2S/c1-12-16-8-4-5-9-17(16)21-18(12)14(3)20-13(2)15-7-6-10-19-11-15/h4-11,13-14,20H,1-3H3/t13-,14?/m0/s1.
What are the key properties of (1S)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine?
(1S)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine has a molecular weight of 296.44 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine is sourced from PubChem (CID 81391934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).