3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]piperidine-1-carboxylic acid

C19H20N4O3S — CID 174235035

About 3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]piperidine-1-carboxylic acid

3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]piperidine-1-carboxylic acid (PubChem CID 174235035) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]piperidine-1-carboxylic acid
• PubChem CID: 174235035
• Molecular Formula: C19H20N4O3S
• Molecular Weight: 384.46 g/mol
• Exact Mass: 384.13
• IUPAC Name: 3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]piperidine-1-carboxylic acid
• SMILES: O=C(O)N1CCCC(c2ccccc2Cn2c(=S)[nH]c(=O)c3[nH]ccc32)C1
• InChI: InChI=1S/C19H20N4O3S/c24-17-16-15(7-8-20-16)23(18(27)21-17)11-13-4-1-2-6-14(13)12-5-3-9-22(10-12)19(25)26/h1-2,4,6-8,12,20H,3,5,9-11H2,(H,25,26)(H,21,24,27)
• InChIKey: FGKFLGABNOQSAT-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 94.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.46
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]piperidine-1-carboxylic acid?

The IUPAC name of 3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]piperidine-1-carboxylic acid (CID 174235035) is 3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]piperidine-1-carboxylic acid is O=C(O)N1CCCC(c2ccccc2Cn2c(=S)[nH]c(=O)c3[nH]ccc32)C1.

What is the InChIKey of 3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]piperidine-1-carboxylic acid?

The InChIKey is FGKFLGABNOQSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c24-17-16-15(7-8-20-16)23(18(27)21-17)11-13-4-1-2-6-14(13)12-5-3-9-22(10-12)19(25)26/h1-2,4,6-8,12,20H,3,5,9-11H2,(H,25,26)(H,21,24,27).

What are the key properties of 3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]piperidine-1-carboxylic acid?

3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]piperidine-1-carboxylic acid has a molecular weight of 384.46 g/mol, XLogP of 3.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 174235035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).