3-[6-[5-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophen-2-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid

C24H26N2O4S — CID 135391220

IUPAC3-[6-[5-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophen-2-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid
SMILESCC(C)(C)OC(=O)/C(C#N)=C/c1ccc(-c2ccc3c(c2)CCCN3CCC(=O)O)s1
InChIInChI=1S/C24H26N2O4S/c1-24(2,3)30-23(29)18(15-25)14-19-7-9-21(31-19)17-6-8-20-16(13-17)5-4-11-26(20)12-10-22(27)28/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,27,28)/b18-14+
InChIKeyJFUBAGNTYFNLNV-NBVRZTHBSA-N
MW438.55 g/mol
LogP4.89
Rot. Bonds6

About 3-[6-[5-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophen-2-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid

3-[6-[5-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophen-2-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid (PubChem CID 135391220) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-[6-[5-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophen-2-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[5-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophen-2-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid
PubChem CID135391220
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name3-[6-[5-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophen-2-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid
SMILESCC(C)(C)OC(=O)/C(C#N)=C/c1ccc(-c2ccc3c(c2)CCCN3CCC(=O)O)s1
InChIInChI=1S/C24H26N2O4S/c1-24(2,3)30-23(29)18(15-25)14-19-7-9-21(31-19)17-6-8-20-16(13-17)5-4-11-26(20)12-10-22(27)28/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,27,28)/b18-14+
InChIKeyJFUBAGNTYFNLNV-NBVRZTHBSA-N
XLogP4.89
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophen-2-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid?
The IUPAC name of 3-[6-[5-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophen-2-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid (CID 135391220) is 3-[6-[5-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophen-2-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid.
What is the SMILES notation for 3-[6-[5-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophen-2-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid?
The canonical SMILES for 3-[6-[5-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophen-2-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid is CC(C)(C)OC(=O)/C(C#N)=C/c1ccc(-c2ccc3c(c2)CCCN3CCC(=O)O)s1.
What is the InChIKey of 3-[6-[5-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophen-2-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid?
The InChIKey is JFUBAGNTYFNLNV-NBVRZTHBSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-24(2,3)30-23(29)18(15-25)14-19-7-9-21(31-19)17-6-8-20-16(13-17)5-4-11-26(20)12-10-22(27)28/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,27,28)/b18-14+.
What are the key properties of 3-[6-[5-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophen-2-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid?
3-[6-[5-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophen-2-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid has a molecular weight of 438.55 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-[(E)-2-cyano-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]thiophen-2-yl]-3,4-dihydro-2H-quinolin-1-yl]propanoic acid is sourced from PubChem (CID 135391220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).