3-[3-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid

C15H19N5O3S — CID 124846716

IUPAC3-[3-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid
SMILESCc1nc([C@H]2CCCN2CCC(=O)Nc2ccsc2C(=O)O)n[nH]1
InChIInChI=1S/C15H19N5O3S/c1-9-16-14(19-18-9)11-3-2-6-20(11)7-4-12(21)17-10-5-8-24-13(10)15(22)23/h5,8,11H,2-4,6-7H2,1H3,(H,17,21)(H,22,23)(H,16,18,19)/t11-/m1/s1
InChIKeyJEAGNIVTTPUJMH-LLVKDONJSA-N
MW349.42 g/mol
LogP2.04
Rot. Bonds6

About 3-[3-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid

3-[3-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid (PubChem CID 124846716) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is 3-[3-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid
PubChem CID124846716
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC Name3-[3-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid
SMILESCc1nc([C@H]2CCCN2CCC(=O)Nc2ccsc2C(=O)O)n[nH]1
InChIInChI=1S/C15H19N5O3S/c1-9-16-14(19-18-9)11-3-2-6-20(11)7-4-12(21)17-10-5-8-24-13(10)15(22)23/h5,8,11H,2-4,6-7H2,1H3,(H,17,21)(H,22,23)(H,16,18,19)/t11-/m1/s1
InChIKeyJEAGNIVTTPUJMH-LLVKDONJSA-N
XLogP2.04
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[3-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid (CID 124846716) is 3-[3-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[3-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[3-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid is Cc1nc([C@H]2CCCN2CCC(=O)Nc2ccsc2C(=O)O)n[nH]1.
What is the InChIKey of 3-[3-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid?
The InChIKey is JEAGNIVTTPUJMH-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-9-16-14(19-18-9)11-3-2-6-20(11)7-4-12(21)17-10-5-8-24-13(10)15(22)23/h5,8,11H,2-4,6-7H2,1H3,(H,17,21)(H,22,23)(H,16,18,19)/t11-/m1/s1.
What are the key properties of 3-[3-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid?
3-[3-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid has a molecular weight of 349.42 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propanoylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 124846716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).