6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid

C16H19NO3S — CID 169229532

IUPAC6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(OCCCN3CCCC3)cc2s1
InChIInChI=1S/C16H19NO3S/c18-16(19)15-10-12-4-5-13(11-14(12)21-15)20-9-3-8-17-6-1-2-7-17/h4-5,10-11H,1-3,6-9H2,(H,18,19)
InChIKeyUYUZEDZTKMBKPD-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.46
Rot. Bonds6

About 6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid

6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid (PubChem CID 169229532) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid
PubChem CID169229532
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(OCCCN3CCCC3)cc2s1
InChIInChI=1S/C16H19NO3S/c18-16(19)15-10-12-4-5-13(11-14(12)21-15)20-9-3-8-17-6-1-2-7-17/h4-5,10-11H,1-3,6-9H2,(H,18,19)
InChIKeyUYUZEDZTKMBKPD-UHFFFAOYSA-N
XLogP3.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(3-pyrrolidin-1-ylpropoxy)thieno[2,3-b]pyridine-2-carboxylic acid
CID 169229580
methyl 6-(3-piperidin-1-ylpropoxy)naphthalene-2-carboxylate
CID 58933893
1-[3-[7-(3-pyrrolidin-1-ylpropoxy)dibenzothiophen-2-yl]oxypropyl]pyrrolidine
CID 67163765
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
7-(3-pyrrolidin-1-ylpropoxy)naphthalene-2-sulfonic acid
CID 86718873
N-ethyl-6-(3-piperidin-1-ylpropoxy)naphthalene-2-carboxamide
CID 69070873
3,6-bis(4-piperidin-1-ylbutoxy)acridine
CID 20553482
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
7-(4-pyrrolidin-1-ylbutoxy)-1H-quinolin-2-one
CID 175845391
2,6-bis[3-(azetidin-1-yl)propoxy]thioxanthen-9-one
CID 57439620
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid
CID 2944095

Frequently Asked Questions

What is the IUPAC name of 6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid (CID 169229532) is 6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2ccc(OCCCN3CCCC3)cc2s1.
What is the InChIKey of 6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid?
The InChIKey is UYUZEDZTKMBKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c18-16(19)15-10-12-4-5-13(11-14(12)21-15)20-9-3-8-17-6-1-2-7-17/h4-5,10-11H,1-3,6-9H2,(H,18,19).
What are the key properties of 6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid?
6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-pyrrolidin-1-ylpropoxy)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 169229532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).