lithium 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C9H10LiNO2S — CID 155822112

IUPAClithium 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESNc1c(C(=O)[O-])sc2c1CCCC2.[Li+]
InChIInChI=1S/C9H11NO2S.Li/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12;/h1-4,10H2,(H,11,12);/q;+1/p-1
InChIKeyFKGZAAUJMYTRRV-UHFFFAOYSA-M
MW203.19 g/mol
LogP-2.42
Rot. Bonds1

About lithium 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

lithium 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 155822112) has the molecular formula C9H10LiNO2S and a molecular weight of 203.19 g/mol. Its IUPAC name is lithium 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namelithium 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID155822112
Molecular FormulaC9H10LiNO2S
Molecular Weight203.19 g/mol
Exact Mass203.06
IUPAC Namelithium 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESNc1c(C(=O)[O-])sc2c1CCCC2.[Li+]
InChIInChI=1S/C9H11NO2S.Li/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12;/h1-4,10H2,(H,11,12);/q;+1/p-1
InChIKeyFKGZAAUJMYTRRV-UHFFFAOYSA-M
XLogP-2.42
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-2.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze lithium 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 82398824
1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
CID 7366085
3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide
CID 69352287
2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 5151249
4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid
CID 160806481
3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 142146921
ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22034334
1-(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)ethanone
CID 65354676
2-amino-N,N-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 43174823
3-(dimethylaminodiazenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 91100469
N-(3-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-fluorobenzamide
CID 70985461
1-(2-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethanone
CID 86155962

Frequently Asked Questions

What is the IUPAC name of lithium 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of lithium 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 155822112) is lithium 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for lithium 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for lithium 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is Nc1c(C(=O)[O-])sc2c1CCCC2.[Li+].
What is the InChIKey of lithium 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is FKGZAAUJMYTRRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO2S.Li/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12;/h1-4,10H2,(H,11,12);/q;+1/p-1.
What are the key properties of lithium 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
lithium 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 203.19 g/mol, XLogP of -2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 155822112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).