2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butylsulfinyl]acetic acid

C25H29N3O3S — CID 18452617

IUPAC2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butylsulfinyl]acetic acid
SMILESCC(C)N(CCCCS(=O)CC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H29N3O3S/c1-19(2)28(15-9-10-16-32(31)18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30)
InChIKeyLYTWBSZEUQJOJC-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.64
Rot. Bonds11

About 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butylsulfinyl]acetic acid

2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butylsulfinyl]acetic acid (PubChem CID 18452617) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butylsulfinyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butylsulfinyl]acetic acid
PubChem CID18452617
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butylsulfinyl]acetic acid
SMILESCC(C)N(CCCCS(=O)CC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H29N3O3S/c1-19(2)28(15-9-10-16-32(31)18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30)
InChIKeyLYTWBSZEUQJOJC-UHFFFAOYSA-N
XLogP4.64
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butylsulfinyl]acetic acid?
The IUPAC name of 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butylsulfinyl]acetic acid (CID 18452617) is 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butylsulfinyl]acetic acid.
What is the SMILES notation for 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butylsulfinyl]acetic acid?
The canonical SMILES for 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butylsulfinyl]acetic acid is CC(C)N(CCCCS(=O)CC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butylsulfinyl]acetic acid?
The InChIKey is LYTWBSZEUQJOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-19(2)28(15-9-10-16-32(31)18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butylsulfinyl]acetic acid?
2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butylsulfinyl]acetic acid has a molecular weight of 451.59 g/mol, XLogP of 4.64, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butylsulfinyl]acetic acid is sourced from PubChem (CID 18452617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).