2-cyano-3-[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]prop-2-enoic acid

C27H22N2O4S — CID 141355021

IUPAC2-cyano-3-[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCN(CC)c1ccc2cc(-c3ccc(-c4ccc(C=C(C#N)C(=O)O)s4)cc3)c(=O)oc2c1
InChIInChI=1S/C27H22N2O4S/c1-3-29(4-2)21-10-9-19-14-23(27(32)33-24(19)15-21)17-5-7-18(8-6-17)25-12-11-22(34-25)13-20(16-28)26(30)31/h5-15H,3-4H2,1-2H3,(H,30,31)
InChIKeySNKFNGSBIRMQTD-UHFFFAOYSA-N
MW470.55 g/mol
LogP6.03
Rot. Bonds7

About 2-cyano-3-[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]prop-2-enoic acid

2-cyano-3-[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 141355021) has the molecular formula C27H22N2O4S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-cyano-3-[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID141355021
Molecular FormulaC27H22N2O4S
Molecular Weight470.55 g/mol
Exact Mass470.13
IUPAC Name2-cyano-3-[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCN(CC)c1ccc2cc(-c3ccc(-c4ccc(C=C(C#N)C(=O)O)s4)cc3)c(=O)oc2c1
InChIInChI=1S/C27H22N2O4S/c1-3-29(4-2)21-10-9-19-14-23(27(32)33-24(19)15-21)17-5-7-18(8-6-17)25-12-11-22(34-25)13-20(16-28)26(30)31/h5-15H,3-4H2,1-2H3,(H,30,31)
InChIKeySNKFNGSBIRMQTD-UHFFFAOYSA-N
XLogP6.03
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5Z)-5-[[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 102144276
4-[7-(diethylamino)-2-oxochromen-3-yl]benzonitrile
CID 19090609
2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]prop-2-enamide
CID 123825146
(E)-2-cyano-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 71276286
(E)-2-cyano-3-[5-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253738
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 118400972
(E)-2-cyano-3-[5-[4-[2-(diethylamino)-4-(N-naphthalen-2-ylanilino)phenyl]-3-methylphenyl]thiophen-2-yl]prop-2-enoic acid
CID 118336793
(E)-2-cyano-3-[5-[4-(4-thiophen-3-yl-N-(4-thiophen-3-ylphenyl)anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 72702234
(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]prop-2-enamide
CID 122682891
(Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 163823446
(E)-3-[5-[4-[4-[(E)-2-[4-[(E)-2-[4-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-N-(4-methoxyphenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]-N-(4-methoxyphenyl)anilino]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 56652134

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]prop-2-enoic acid (CID 141355021) is 2-cyano-3-[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]prop-2-enoic acid is CCN(CC)c1ccc2cc(-c3ccc(-c4ccc(C=C(C#N)C(=O)O)s4)cc3)c(=O)oc2c1.
What is the InChIKey of 2-cyano-3-[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is SNKFNGSBIRMQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4S/c1-3-29(4-2)21-10-9-19-14-23(27(32)33-24(19)15-21)17-5-7-18(8-6-17)25-12-11-22(34-25)13-20(16-28)26(30)31/h5-15H,3-4H2,1-2H3,(H,30,31).
What are the key properties of 2-cyano-3-[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]prop-2-enoic acid?
2-cyano-3-[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 470.55 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 141355021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).