2-chloro-N-(1-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H17ClN2S — CID 82686741

IUPAC2-chloro-N-(1-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(NC1CCCc2sc(Cl)cc21)c1ccncc1
InChIInChI=1S/C15H17ClN2S/c1-10(11-5-7-17-8-6-11)18-13-3-2-4-14-12(13)9-15(16)19-14/h5-10,13,18H,2-4H2,1H3
InChIKeyXCQQHAHBVZHCTJ-UHFFFAOYSA-N
MW292.83 g/mol
LogP4.52
Rot. Bonds3

About 2-chloro-N-(1-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-(1-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82686741) has the molecular formula C15H17ClN2S and a molecular weight of 292.83 g/mol. Its IUPAC name is 2-chloro-N-(1-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-(1-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82686741
Molecular FormulaC15H17ClN2S
Molecular Weight292.83 g/mol
Exact Mass292.08
IUPAC Name2-chloro-N-(1-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(NC1CCCc2sc(Cl)cc21)c1ccncc1
InChIInChI=1S/C15H17ClN2S/c1-10(11-5-7-17-8-6-11)18-13-3-2-4-14-12(13)9-15(16)19-14/h5-10,13,18H,2-4H2,1H3
InChIKeyXCQQHAHBVZHCTJ-UHFFFAOYSA-N
XLogP4.52
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.83
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-(1-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82686741) is 2-chloro-N-(1-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-(1-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-(1-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(NC1CCCc2sc(Cl)cc21)c1ccncc1.
What is the InChIKey of 2-chloro-N-(1-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is XCQQHAHBVZHCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2S/c1-10(11-5-7-17-8-6-11)18-13-3-2-4-14-12(13)9-15(16)19-14/h5-10,13,18H,2-4H2,1H3.
What are the key properties of 2-chloro-N-(1-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-(1-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 292.83 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82686741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).