3-amino-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxylic acid

C13H13NO2S2 — CID 83034923

IUPAC3-amino-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxylic acid
SMILESNc1cc(-c2cc3c(s2)CCCC3)sc1C(=O)O
InChIInChI=1S/C13H13NO2S2/c14-8-6-11(18-12(8)13(15)16)10-5-7-3-1-2-4-9(7)17-10/h5-6H,1-4,14H2,(H,15,16)
InChIKeyXSDOUJXKGWCYNT-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.64
Rot. Bonds2

About 3-amino-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxylic acid

3-amino-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxylic acid (PubChem CID 83034923) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 3-amino-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxylic acid
PubChem CID83034923
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Name3-amino-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxylic acid
SMILESNc1cc(-c2cc3c(s2)CCCC3)sc1C(=O)O
InChIInChI=1S/C13H13NO2S2/c14-8-6-11(18-12(8)13(15)16)10-5-7-3-1-2-4-9(7)17-10/h5-6H,1-4,14H2,(H,15,16)
InChIKeyXSDOUJXKGWCYNT-UHFFFAOYSA-N
XLogP3.64
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-amino-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,3-thiazole-4-carboxylate
CID 103199582
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 25236556
1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxylic acid
CID 96794208
2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,3-oxazole-4-carboxylic acid
CID 62235343
3-amino-5-(2-bromo-4-chlorophenyl)thiophene-2-carboxylic acid
CID 107989286
3-amino-5-(2-fluoro-5-methylphenyl)thiophene-2-carboxylic acid
CID 83035353
3-amino-5-iodothiophene-2-carboxylic acid
CID 45480423
3-amino-5-(2-methylphenyl)thiophene-2-carboxylic acid
CID 83035559
3-amino-5-(furan-3-yl)thiophene-2-carboxylic acid
CID 83034402
3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 82398824
2-amino-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 10657175

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-amino-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxylic acid (CID 83034923) is 3-amino-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxylic acid is Nc1cc(-c2cc3c(s2)CCCC3)sc1C(=O)O.
What is the InChIKey of 3-amino-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxylic acid?
The InChIKey is XSDOUJXKGWCYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2/c14-8-6-11(18-12(8)13(15)16)10-5-7-3-1-2-4-9(7)17-10/h5-6H,1-4,14H2,(H,15,16).
What are the key properties of 3-amino-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxylic acid?
3-amino-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxylic acid has a molecular weight of 279.39 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 83034923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).