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

C23H25N3O3S — CID 67018993

IUPAC2-[(1S)-5-[3-[methyl-(5-thiophen-3-ylpyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCN(CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O)c1ncc(-c2ccsc2)cn1
InChIInChI=1S/C23H25N3O3S/c1-26(23-24-13-19(14-25-23)18-7-10-30-15-18)8-2-9-29-20-5-6-21-16(11-20)3-4-17(21)12-22(27)28/h5-7,10-11,13-15,17H,2-4,8-9,12H2,1H3,(H,27,28)/t17-/m0/s1
InChIKeyOFJCTFHZWDPBHX-KRWDZBQOSA-N
MW423.54 g/mol
LogP4.61
Rot. Bonds9

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

2-[(1S)-5-[3-[methyl-(5-thiophen-3-ylpyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 67018993) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[methyl-(5-thiophen-3-ylpyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[methyl-(5-thiophen-3-ylpyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID67018993
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name2-[(1S)-5-[3-[methyl-(5-thiophen-3-ylpyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCN(CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O)c1ncc(-c2ccsc2)cn1
InChIInChI=1S/C23H25N3O3S/c1-26(23-24-13-19(14-25-23)18-7-10-30-15-18)8-2-9-29-20-5-6-21-16(11-20)3-4-17(21)12-22(27)28/h5-7,10-11,13-15,17H,2-4,8-9,12H2,1H3,(H,27,28)/t17-/m0/s1
InChIKeyOFJCTFHZWDPBHX-KRWDZBQOSA-N
XLogP4.61
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
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-[methyl-(5-thiophen-3-ylpyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[methyl-(5-thiophen-3-ylpyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 67018993) is 2-[(1S)-5-[3-[methyl-(5-thiophen-3-ylpyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[methyl-(5-thiophen-3-ylpyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[methyl-(5-thiophen-3-ylpyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CN(CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O)c1ncc(-c2ccsc2)cn1.
What is the InChIKey of 2-[(1S)-5-[3-[methyl-(5-thiophen-3-ylpyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is OFJCTFHZWDPBHX-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-26(23-24-13-19(14-25-23)18-7-10-30-15-18)8-2-9-29-20-5-6-21-16(11-20)3-4-17(21)12-22(27)28/h5-7,10-11,13-15,17H,2-4,8-9,12H2,1H3,(H,27,28)/t17-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[methyl-(5-thiophen-3-ylpyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[methyl-(5-thiophen-3-ylpyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 423.54 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-[3-[methyl-(5-thiophen-3-ylpyrimidin-2-yl)amino]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 67018993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).