5-[[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid

C17H16N4O3S2 — CID 122110710

IUPAC5-[[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)C2CCCN2c2ncnc3sccc23)s1
InChIInChI=1S/C17H16N4O3S2/c22-15(18-8-10-3-4-13(26-10)17(23)24)12-2-1-6-21(12)14-11-5-7-25-16(11)20-9-19-14/h3-5,7,9,12H,1-2,6,8H2,(H,18,22)(H,23,24)
InChIKeyVTYUTWYFGGSEPP-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.74
Rot. Bonds5

About 5-[[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid

5-[[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110710) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 5-[[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID122110710
Molecular FormulaC17H16N4O3S2
Molecular Weight388.47 g/mol
Exact Mass388.07
IUPAC Name5-[[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)C2CCCN2c2ncnc3sccc23)s1
InChIInChI=1S/C17H16N4O3S2/c22-15(18-8-10-3-4-13(26-10)17(23)24)12-2-1-6-21(12)14-11-5-7-25-16(11)20-9-19-14/h3-5,7,9,12H,1-2,6,8H2,(H,18,22)(H,23,24)
InChIKeyVTYUTWYFGGSEPP-UHFFFAOYSA-N
XLogP2.74
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid (CID 122110710) is 5-[[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNC(=O)C2CCCN2c2ncnc3sccc23)s1.
What is the InChIKey of 5-[[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is VTYUTWYFGGSEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S2/c22-15(18-8-10-3-4-13(26-10)17(23)24)12-2-1-6-21(12)14-11-5-7-25-16(11)20-9-19-14/h3-5,7,9,12H,1-2,6,8H2,(H,18,22)(H,23,24).
What are the key properties of 5-[[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid?
5-[[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 388.47 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidine-2-carbonyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).