2-[(1S)-5-[3-[1-(5-methyl-2-thiophen-3-ylpyrimidin-4-yl)propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C26H31N3O3S — CID 67019039

IUPAC2-[(1S)-5-[3-[1-(5-methyl-2-thiophen-3-ylpyrimidin-4-yl)propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCC(NCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O)c1nc(-c2ccsc2)ncc1C
InChIInChI=1S/C26H31N3O3S/c1-3-23(25-17(2)15-28-26(29-25)20-9-12-33-16-20)27-10-4-11-32-21-7-8-22-18(13-21)5-6-19(22)14-24(30)31/h7-9,12-13,15-16,19,23,27H,3-6,10-11,14H2,1-2H3,(H,30,31)/t19-,23?/m0/s1
InChIKeyNWCGRPYOMNGZSU-HSTJUUNISA-N
MW465.62 g/mol
LogP5.53
Rot. Bonds11

About 2-[(1S)-5-[3-[1-(5-methyl-2-thiophen-3-ylpyrimidin-4-yl)propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[1-(5-methyl-2-thiophen-3-ylpyrimidin-4-yl)propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 67019039) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[1-(5-methyl-2-thiophen-3-ylpyrimidin-4-yl)propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[1-(5-methyl-2-thiophen-3-ylpyrimidin-4-yl)propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID67019039
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name2-[(1S)-5-[3-[1-(5-methyl-2-thiophen-3-ylpyrimidin-4-yl)propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCC(NCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O)c1nc(-c2ccsc2)ncc1C
InChIInChI=1S/C26H31N3O3S/c1-3-23(25-17(2)15-28-26(29-25)20-9-12-33-16-20)27-10-4-11-32-21-7-8-22-18(13-21)5-6-19(22)14-24(30)31/h7-9,12-13,15-16,19,23,27H,3-6,10-11,14H2,1-2H3,(H,30,31)/t19-,23?/m0/s1
InChIKeyNWCGRPYOMNGZSU-HSTJUUNISA-N
XLogP5.53
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(1S)-5-[3-[1-(5-methyl-2-thiophen-3-ylpyrimidin-4-yl)propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[1-(5-methyl-2-thiophen-3-ylpyrimidin-4-yl)propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 67019039) is 2-[(1S)-5-[3-[1-(5-methyl-2-thiophen-3-ylpyrimidin-4-yl)propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[1-(5-methyl-2-thiophen-3-ylpyrimidin-4-yl)propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[1-(5-methyl-2-thiophen-3-ylpyrimidin-4-yl)propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CCC(NCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O)c1nc(-c2ccsc2)ncc1C.
What is the InChIKey of 2-[(1S)-5-[3-[1-(5-methyl-2-thiophen-3-ylpyrimidin-4-yl)propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is NWCGRPYOMNGZSU-HSTJUUNISA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-3-23(25-17(2)15-28-26(29-25)20-9-12-33-16-20)27-10-4-11-32-21-7-8-22-18(13-21)5-6-19(22)14-24(30)31/h7-9,12-13,15-16,19,23,27H,3-6,10-11,14H2,1-2H3,(H,30,31)/t19-,23?/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[1-(5-methyl-2-thiophen-3-ylpyrimidin-4-yl)propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[1-(5-methyl-2-thiophen-3-ylpyrimidin-4-yl)propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 465.62 g/mol, XLogP of 5.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-[1-(5-methyl-2-thiophen-3-ylpyrimidin-4-yl)propylamino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 67019039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).