(1R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine

C16H15ClN2S — CID 78978147

IUPAC(1R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
SMILESC[C@@H](NCc1sc2ccccc2c1Cl)c1cccnc1
InChIInChI=1S/C16H15ClN2S/c1-11(12-5-4-8-18-9-12)19-10-15-16(17)13-6-2-3-7-14(13)20-15/h2-9,11,19H,10H2,1H3/t11-/m1/s1
InChIKeyDEWAEWYNZZBALP-LLVKDONJSA-N
MW302.83 g/mol
LogP4.80
Rot. Bonds4

About (1R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine

(1R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine (PubChem CID 78978147) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is (1R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine.

Molecular Properties

Compound Name(1R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
PubChem CID78978147
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name(1R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
SMILESC[C@@H](NCc1sc2ccccc2c1Cl)c1cccnc1
InChIInChI=1S/C16H15ClN2S/c1-11(12-5-4-8-18-9-12)19-10-15-16(17)13-6-2-3-7-14(13)20-15/h2-9,11,19H,10H2,1H3/t11-/m1/s1
InChIKeyDEWAEWYNZZBALP-LLVKDONJSA-N
XLogP4.80
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115680127
(1S)-N-[(3-chloro-1H-indol-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 81407475
N-[(5-chlorothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 43181722
(1S)-N-[(5-chlorothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 28655921
(1S)-N-[(2,3-dichlorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 28655829
N-[(2-chloro-3-fluorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 112651837
(1S)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine
CID 81391934
(1S)-1-pyridin-3-yl-N-(pyridin-4-ylmethyl)ethanamine
CID 28669732
(1R)-N-(1-benzofuran-3-ylmethyl)-1-pyridin-3-ylethanamine
CID 81404411
(1R)-N-[(2-ethylphenyl)methyl]-1-pyridin-3-ylethanamine
CID 81406474
(1S)-N-[(5-chlorofuran-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 78951148
(1S)-N-[(5-phenylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 78951056

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine?
The IUPAC name of (1R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine (CID 78978147) is (1R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine.
What is the SMILES notation for (1R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine?
The canonical SMILES for (1R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine is C[C@@H](NCc1sc2ccccc2c1Cl)c1cccnc1.
What is the InChIKey of (1R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine?
The InChIKey is DEWAEWYNZZBALP-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15ClN2S/c1-11(12-5-4-8-18-9-12)19-10-15-16(17)13-6-2-3-7-14(13)20-15/h2-9,11,19H,10H2,1H3/t11-/m1/s1.
What are the key properties of (1R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine?
(1R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine has a molecular weight of 302.83 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine is sourced from PubChem (CID 78978147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).