1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid

C14H13NO2S — CID 79221343

IUPAC1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(CC2CSc3ccccc32)c1
InChIInChI=1S/C14H13NO2S/c16-14(17)10-5-6-15(7-10)8-11-9-18-13-4-2-1-3-12(11)13/h1-7,11H,8-9H2,(H,16,17)
InChIKeyJMBWANJPNSXWIB-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.08
Rot. Bonds3

About 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid

1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid (PubChem CID 79221343) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid
PubChem CID79221343
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(CC2CSc3ccccc32)c1
InChIInChI=1S/C14H13NO2S/c16-14(17)10-5-6-15(7-10)8-11-9-18-13-4-2-1-3-12(11)13/h1-7,11H,8-9H2,(H,16,17)
InChIKeyJMBWANJPNSXWIB-UHFFFAOYSA-N
XLogP3.08
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrol-3-yl]-2-methylpropan-1-ol
CID 79220980
1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrrole-3-carboxylic acid
CID 79104229
3-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-4-yl]propanoic acid
CID 79215688
1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 79318724
2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 79221064
2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 79221425
(3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol
CID 79221764
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6-methyl-2-oxopyridine-3-carboxylic acid
CID 79214734
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazine-2-carboxamide
CID 79221431
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-6,7-dihydro-5H-isoindol-4-one
CID 83209448
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
4-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzoic acid
CID 79214852

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid (CID 79221343) is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid is O=C(O)c1ccn(CC2CSc3ccccc32)c1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid?
The InChIKey is JMBWANJPNSXWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c16-14(17)10-5-6-15(7-10)8-11-9-18-13-4-2-1-3-12(11)13/h1-7,11H,8-9H2,(H,16,17).
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid?
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid has a molecular weight of 259.33 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 79221343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).