2-thiophen-2-yl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]azepane

C18H21N3S2 — CID 46366455

IUPAC2-thiophen-2-yl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]azepane
SMILESc1csc(-c2[nH]ncc2CN2CCCCCC2c2cccs2)c1
InChIInChI=1S/C18H21N3S2/c1-2-6-15(16-7-4-10-22-16)21(9-3-1)13-14-12-19-20-18(14)17-8-5-11-23-17/h4-5,7-8,10-12,15H,1-3,6,9,13H2,(H,19,20)
InChIKeyYFPGSVQCKBYIQU-UHFFFAOYSA-N
MW343.52 g/mol
LogP5.32
Rot. Bonds4

About 2-thiophen-2-yl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]azepane

2-thiophen-2-yl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]azepane (PubChem CID 46366455) has the molecular formula C18H21N3S2 and a molecular weight of 343.52 g/mol. Its IUPAC name is 2-thiophen-2-yl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]azepane.

Molecular Properties

Compound Name2-thiophen-2-yl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]azepane
PubChem CID46366455
Molecular FormulaC18H21N3S2
Molecular Weight343.52 g/mol
Exact Mass343.12
IUPAC Name2-thiophen-2-yl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]azepane
SMILESc1csc(-c2[nH]ncc2CN2CCCCCC2c2cccs2)c1
InChIInChI=1S/C18H21N3S2/c1-2-6-15(16-7-4-10-22-16)21(9-3-1)13-14-12-19-20-18(14)17-8-5-11-23-17/h4-5,7-8,10-12,15H,1-3,6,9,13H2,(H,19,20)
InChIKeyYFPGSVQCKBYIQU-UHFFFAOYSA-N
XLogP5.32
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-yl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]azepane?
The IUPAC name of 2-thiophen-2-yl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]azepane (CID 46366455) is 2-thiophen-2-yl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]azepane.
What is the SMILES notation for 2-thiophen-2-yl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]azepane?
The canonical SMILES for 2-thiophen-2-yl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]azepane is c1csc(-c2[nH]ncc2CN2CCCCCC2c2cccs2)c1.
What is the InChIKey of 2-thiophen-2-yl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]azepane?
The InChIKey is YFPGSVQCKBYIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S2/c1-2-6-15(16-7-4-10-22-16)21(9-3-1)13-14-12-19-20-18(14)17-8-5-11-23-17/h4-5,7-8,10-12,15H,1-3,6,9,13H2,(H,19,20).
What are the key properties of 2-thiophen-2-yl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]azepane?
2-thiophen-2-yl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]azepane has a molecular weight of 343.52 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-yl-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]azepane is sourced from PubChem (CID 46366455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).