2-[[7-(diethylamino)-2-oxo-3-[(E)-3-oxo-3-phenylprop-1-enyl]chromen-4-yl]amino]-4-sulfanylbutanoic acid

C26H28N2O5S — CID 102585000

IUPAC2-[[7-(diethylamino)-2-oxo-3-[(E)-3-oxo-3-phenylprop-1-enyl]chromen-4-yl]amino]-4-sulfanylbutanoic acid
SMILESCCN(CC)c1ccc2c(NC(CCS)C(=O)O)c(/C=C/C(=O)c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C26H28N2O5S/c1-3-28(4-2)18-10-11-19-23(16-18)33-26(32)20(24(19)27-21(14-15-34)25(30)31)12-13-22(29)17-8-6-5-7-9-17/h5-13,16,21,27,34H,3-4,14-15H2,1-2H3,(H,30,31)/b13-12+
InChIKeyWMIRYHHDGKZAFV-OUKQBFOZSA-N
MW480.59 g/mol
LogP4.72
Rot. Bonds11

About 2-[[7-(diethylamino)-2-oxo-3-[(E)-3-oxo-3-phenylprop-1-enyl]chromen-4-yl]amino]-4-sulfanylbutanoic acid

2-[[7-(diethylamino)-2-oxo-3-[(E)-3-oxo-3-phenylprop-1-enyl]chromen-4-yl]amino]-4-sulfanylbutanoic acid (PubChem CID 102585000) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-[[7-(diethylamino)-2-oxo-3-[(E)-3-oxo-3-phenylprop-1-enyl]chromen-4-yl]amino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[7-(diethylamino)-2-oxo-3-[(E)-3-oxo-3-phenylprop-1-enyl]chromen-4-yl]amino]-4-sulfanylbutanoic acid
PubChem CID102585000
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name2-[[7-(diethylamino)-2-oxo-3-[(E)-3-oxo-3-phenylprop-1-enyl]chromen-4-yl]amino]-4-sulfanylbutanoic acid
SMILESCCN(CC)c1ccc2c(NC(CCS)C(=O)O)c(/C=C/C(=O)c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C26H28N2O5S/c1-3-28(4-2)18-10-11-19-23(16-18)33-26(32)20(24(19)27-21(14-15-34)25(30)31)12-13-22(29)17-8-6-5-7-9-17/h5-13,16,21,27,34H,3-4,14-15H2,1-2H3,(H,30,31)/b13-12+
InChIKeyWMIRYHHDGKZAFV-OUKQBFOZSA-N
XLogP4.72
TPSA99.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione
CID 10085865
3-[[(E)-3-[7-(diethylamino)-4-(2-methylpropyl)-2-oxochromen-3-yl]prop-2-enoyl]amino]butanoic acid
CID 162436670
7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one
CID 123988591
7-(diethylamino)-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-propan-2-ylchromen-2-one
CID 163232830
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]chromen-2-one
CID 89098687
3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475352
(E)-3-[7-(diethylamino)-2-oxochromen-3-yl]prop-2-enoic acid
CID 171475354
6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione
CID 142217669
4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid
CID 78626318
7-(diethylamino)-3-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 102079905
3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one
CID 88769453

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(diethylamino)-2-oxo-3-[(E)-3-oxo-3-phenylprop-1-enyl]chromen-4-yl]amino]-4-sulfanylbutanoic acid?
The IUPAC name of 2-[[7-(diethylamino)-2-oxo-3-[(E)-3-oxo-3-phenylprop-1-enyl]chromen-4-yl]amino]-4-sulfanylbutanoic acid (CID 102585000) is 2-[[7-(diethylamino)-2-oxo-3-[(E)-3-oxo-3-phenylprop-1-enyl]chromen-4-yl]amino]-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-[[7-(diethylamino)-2-oxo-3-[(E)-3-oxo-3-phenylprop-1-enyl]chromen-4-yl]amino]-4-sulfanylbutanoic acid?
The canonical SMILES for 2-[[7-(diethylamino)-2-oxo-3-[(E)-3-oxo-3-phenylprop-1-enyl]chromen-4-yl]amino]-4-sulfanylbutanoic acid is CCN(CC)c1ccc2c(NC(CCS)C(=O)O)c(/C=C/C(=O)c3ccccc3)c(=O)oc2c1.
What is the InChIKey of 2-[[7-(diethylamino)-2-oxo-3-[(E)-3-oxo-3-phenylprop-1-enyl]chromen-4-yl]amino]-4-sulfanylbutanoic acid?
The InChIKey is WMIRYHHDGKZAFV-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-3-28(4-2)18-10-11-19-23(16-18)33-26(32)20(24(19)27-21(14-15-34)25(30)31)12-13-22(29)17-8-6-5-7-9-17/h5-13,16,21,27,34H,3-4,14-15H2,1-2H3,(H,30,31)/b13-12+.
What are the key properties of 2-[[7-(diethylamino)-2-oxo-3-[(E)-3-oxo-3-phenylprop-1-enyl]chromen-4-yl]amino]-4-sulfanylbutanoic acid?
2-[[7-(diethylamino)-2-oxo-3-[(E)-3-oxo-3-phenylprop-1-enyl]chromen-4-yl]amino]-4-sulfanylbutanoic acid has a molecular weight of 480.59 g/mol, XLogP of 4.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(diethylamino)-2-oxo-3-[(E)-3-oxo-3-phenylprop-1-enyl]chromen-4-yl]amino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 102585000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).