1-(1-benzothiophen-7-ylcarbamoyl)pyrrolidine-3-carboxylic acid

C14H14N2O3S — CID 122080117

IUPAC1-(1-benzothiophen-7-ylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2cccc3ccsc23)C1
InChIInChI=1S/C14H14N2O3S/c17-13(18)10-4-6-16(8-10)14(19)15-11-3-1-2-9-5-7-20-12(9)11/h1-3,5,7,10H,4,6,8H2,(H,15,19)(H,17,18)
InChIKeyJQROKCBUNXAJMM-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.84
Rot. Bonds2

About 1-(1-benzothiophen-7-ylcarbamoyl)pyrrolidine-3-carboxylic acid

1-(1-benzothiophen-7-ylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 122080117) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 1-(1-benzothiophen-7-ylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzothiophen-7-ylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID122080117
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name1-(1-benzothiophen-7-ylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2cccc3ccsc23)C1
InChIInChI=1S/C14H14N2O3S/c17-13(18)10-4-6-16(8-10)14(19)15-11-3-1-2-9-5-7-20-12(9)11/h1-3,5,7,10H,4,6,8H2,(H,15,19)(H,17,18)
InChIKeyJQROKCBUNXAJMM-UHFFFAOYSA-N
XLogP2.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-aminophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030879
(1S,6S)-N-(1-benzothiophen-7-yl)-7-azabicyclo[4.2.0]octane-7-carboxamide
CID 167928427
1-[(3-chloro-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077688
1-[(2-cyclopentylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075791
1-(1-benzothiophen-3-ylcarbamoyl)piperidine-4-carboxylic acid
CID 122089108
1-[[2-(difluoromethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031385
1-[(2-bromophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43318513
1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 55151371
(3R)-1-[(2-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512627
1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318390
3-hydroxy-N-naphthalen-1-ylpyrrolidine-1-carboxamide
CID 62918134
1-[(3-bromo-2-chlorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122093009

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-7-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-benzothiophen-7-ylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 122080117) is 1-(1-benzothiophen-7-ylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-benzothiophen-7-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-benzothiophen-7-ylcarbamoyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)Nc2cccc3ccsc23)C1.
What is the InChIKey of 1-(1-benzothiophen-7-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JQROKCBUNXAJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c17-13(18)10-4-6-16(8-10)14(19)15-11-3-1-2-9-5-7-20-12(9)11/h1-3,5,7,10H,4,6,8H2,(H,15,19)(H,17,18).
What are the key properties of 1-(1-benzothiophen-7-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
1-(1-benzothiophen-7-ylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 290.34 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-7-ylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122080117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).