2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C13H13NO2S — CID 913166

IUPAC2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1c(-n2cccc2)sc2c1CCCC2
InChIInChI=1S/C13H13NO2S/c15-13(16)11-9-5-1-2-6-10(9)17-12(11)14-7-3-4-8-14/h3-4,7-8H,1-2,5-6H2,(H,15,16)
InChIKeyPQZRKVPZZLXACN-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.12
Rot. Bonds2

About 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 913166) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID913166
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESO=C(O)c1c(-n2cccc2)sc2c1CCCC2
InChIInChI=1S/C13H13NO2S/c15-13(16)11-9-5-1-2-6-10(9)17-12(11)14-7-3-4-8-14/h3-4,7-8H,1-2,5-6H2,(H,15,16)
InChIKeyPQZRKVPZZLXACN-UHFFFAOYSA-N
XLogP3.12
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Phenyl-2-(4-pyridyl)thiazole-5-carboxylic acid
CID 73012807
5-(Thiophen-2-yl)nicotinic Acid
CID 2776322
4,5-Dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carboxylic acid
CID 900051
4-methyl-3-(1H-pyrrol-1-yl)-2-thiophenecarboxylic acid
CID 3481483
2-(2-formyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 754515
2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2967291
6-Methyl-3-pyridin-3-ylthieno[3,2-b]thiophene-5-carboxylic acid
CID 66561718
Ethyl 7-oxo-2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 618382
5-pyridin-3-ylthiophene-2-carboxylic Acid
CID 4739100
5-Methyl-2-pyrrol-1-yl-thiophene-3-carboxylic acid
CID 2748348
2-(1H-pyrrol-1-yl)-4H,5H,7H-thieno(2,3-c)thiopyran-3-carboxylic acid
CID 7131406
5-(Pyridin-4-yl)thiophene-2-carboxylic acid
CID 21928576

Frequently Asked Questions

What is the IUPAC name of 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 913166) is 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is O=C(O)c1c(-n2cccc2)sc2c1CCCC2.
What is the InChIKey of 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is PQZRKVPZZLXACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c15-13(16)11-9-5-1-2-6-10(9)17-12(11)14-7-3-4-8-14/h3-4,7-8H,1-2,5-6H2,(H,15,16).
What are the key properties of 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 913166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).