lithium;5-[2-(azepan-1-yl)ethyl]thiophene-2-carboxylic acid;hydride

C13H20LiNO2S — CID 173001875

IUPAClithium;5-[2-(azepan-1-yl)ethyl]thiophene-2-carboxylic acid;hydride
SMILESO=C(O)c1ccc(CCN2CCCCCC2)s1.[H-].[Li+]
InChIInChI=1S/C13H19NO2S.Li.H/c15-13(16)12-6-5-11(17-12)7-10-14-8-3-1-2-4-9-14;;/h5-6H,1-4,7-10H2,(H,15,16);;/q;+1;-1
InChIKeyPBZSKQLISINBCS-UHFFFAOYSA-N
MW261.32 g/mol
LogP-0.02
Rot. Bonds4

About lithium;5-[2-(azepan-1-yl)ethyl]thiophene-2-carboxylic acid;hydride

lithium;5-[2-(azepan-1-yl)ethyl]thiophene-2-carboxylic acid;hydride (PubChem CID 173001875) has the molecular formula C13H20LiNO2S and a molecular weight of 261.32 g/mol. Its IUPAC name is lithium;5-[2-(azepan-1-yl)ethyl]thiophene-2-carboxylic acid;hydride.

Molecular Properties

Compound Namelithium;5-[2-(azepan-1-yl)ethyl]thiophene-2-carboxylic acid;hydride
PubChem CID173001875
Molecular FormulaC13H20LiNO2S
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namelithium;5-[2-(azepan-1-yl)ethyl]thiophene-2-carboxylic acid;hydride
SMILESO=C(O)c1ccc(CCN2CCCCCC2)s1.[H-].[Li+]
InChIInChI=1S/C13H19NO2S.Li.H/c15-13(16)12-6-5-11(17-12)7-10-14-8-3-1-2-4-9-14;;/h5-6H,1-4,7-10H2,(H,15,16);;/q;+1;-1
InChIKeyPBZSKQLISINBCS-UHFFFAOYSA-N
XLogP-0.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of lithium;5-[2-(azepan-1-yl)ethyl]thiophene-2-carboxylic acid;hydride?
The IUPAC name of lithium;5-[2-(azepan-1-yl)ethyl]thiophene-2-carboxylic acid;hydride (CID 173001875) is lithium;5-[2-(azepan-1-yl)ethyl]thiophene-2-carboxylic acid;hydride.
What is the SMILES notation for lithium;5-[2-(azepan-1-yl)ethyl]thiophene-2-carboxylic acid;hydride?
The canonical SMILES for lithium;5-[2-(azepan-1-yl)ethyl]thiophene-2-carboxylic acid;hydride is O=C(O)c1ccc(CCN2CCCCCC2)s1.[H-].[Li+].
What is the InChIKey of lithium;5-[2-(azepan-1-yl)ethyl]thiophene-2-carboxylic acid;hydride?
The InChIKey is PBZSKQLISINBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S.Li.H/c15-13(16)12-6-5-11(17-12)7-10-14-8-3-1-2-4-9-14;;/h5-6H,1-4,7-10H2,(H,15,16);;/q;+1;-1.
What are the key properties of lithium;5-[2-(azepan-1-yl)ethyl]thiophene-2-carboxylic acid;hydride?
lithium;5-[2-(azepan-1-yl)ethyl]thiophene-2-carboxylic acid;hydride has a molecular weight of 261.32 g/mol, XLogP of -0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;5-[2-(azepan-1-yl)ethyl]thiophene-2-carboxylic acid;hydride is sourced from PubChem (CID 173001875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).