(E)-2-cyano-3-[7-(diethylamino)-4-(4-methylphenyl)sulfanyl-2-oxochromen-3-yl]prop-2-enoic acid

C24H22N2O4S — CID 175355450

IUPAC(E)-2-cyano-3-[7-(diethylamino)-4-(4-methylphenyl)sulfanyl-2-oxochromen-3-yl]prop-2-enoic acid
SMILESCCN(CC)c1ccc2c(Sc3ccc(C)cc3)c(/C=C(\C#N)C(=O)O)c(=O)oc2c1
InChIInChI=1S/C24H22N2O4S/c1-4-26(5-2)17-8-11-19-21(13-17)30-24(29)20(12-16(14-25)23(27)28)22(19)31-18-9-6-15(3)7-10-18/h6-13H,4-5H2,1-3H3,(H,27,28)/b16-12+
InChIKeyUPPRCHZWWOUODJ-FOWTUZBSSA-N
MW434.52 g/mol
LogP5.09
Rot. Bonds7

About (E)-2-cyano-3-[7-(diethylamino)-4-(4-methylphenyl)sulfanyl-2-oxochromen-3-yl]prop-2-enoic acid

(E)-2-cyano-3-[7-(diethylamino)-4-(4-methylphenyl)sulfanyl-2-oxochromen-3-yl]prop-2-enoic acid (PubChem CID 175355450) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is (E)-2-cyano-3-[7-(diethylamino)-4-(4-methylphenyl)sulfanyl-2-oxochromen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[7-(diethylamino)-4-(4-methylphenyl)sulfanyl-2-oxochromen-3-yl]prop-2-enoic acid
PubChem CID175355450
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name(E)-2-cyano-3-[7-(diethylamino)-4-(4-methylphenyl)sulfanyl-2-oxochromen-3-yl]prop-2-enoic acid
SMILESCCN(CC)c1ccc2c(Sc3ccc(C)cc3)c(/C=C(\C#N)C(=O)O)c(=O)oc2c1
InChIInChI=1S/C24H22N2O4S/c1-4-26(5-2)17-8-11-19-21(13-17)30-24(29)20(12-16(14-25)23(27)28)22(19)31-18-9-6-15(3)7-10-18/h6-13H,4-5H2,1-3H3,(H,27,28)/b16-12+
InChIKeyUPPRCHZWWOUODJ-FOWTUZBSSA-N
XLogP5.09
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.09
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

(Z)-2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dibutylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 139577698
2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dipropylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 139577747
2-cyano-3-[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 141355021
2-[[7-(diethylamino)-4-oxofuro[3,2-c]chromen-2-yl]methylidene]propanedinitrile
CID 91742424
4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 139179786
4-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]benzonitrile
CID 163286864
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
7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one
CID 123988591
ethyl 4-[7-(diethylamino)-3-formyl-2-oxochromen-4-yl]benzoate
CID 86272186
3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione
CID 10085865
phenyl 4-cyano-7-(diethylamino)-N-methyl-2-oxochromene-3-carboximidothioate
CID 90316950
3-bromo-4-chloro-7-(diethylamino)chromen-2-one
CID 648878

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[7-(diethylamino)-4-(4-methylphenyl)sulfanyl-2-oxochromen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[7-(diethylamino)-4-(4-methylphenyl)sulfanyl-2-oxochromen-3-yl]prop-2-enoic acid (CID 175355450) is (E)-2-cyano-3-[7-(diethylamino)-4-(4-methylphenyl)sulfanyl-2-oxochromen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[7-(diethylamino)-4-(4-methylphenyl)sulfanyl-2-oxochromen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[7-(diethylamino)-4-(4-methylphenyl)sulfanyl-2-oxochromen-3-yl]prop-2-enoic acid is CCN(CC)c1ccc2c(Sc3ccc(C)cc3)c(/C=C(\C#N)C(=O)O)c(=O)oc2c1.
What is the InChIKey of (E)-2-cyano-3-[7-(diethylamino)-4-(4-methylphenyl)sulfanyl-2-oxochromen-3-yl]prop-2-enoic acid?
The InChIKey is UPPRCHZWWOUODJ-FOWTUZBSSA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-4-26(5-2)17-8-11-19-21(13-17)30-24(29)20(12-16(14-25)23(27)28)22(19)31-18-9-6-15(3)7-10-18/h6-13H,4-5H2,1-3H3,(H,27,28)/b16-12+.
What are the key properties of (E)-2-cyano-3-[7-(diethylamino)-4-(4-methylphenyl)sulfanyl-2-oxochromen-3-yl]prop-2-enoic acid?
(E)-2-cyano-3-[7-(diethylamino)-4-(4-methylphenyl)sulfanyl-2-oxochromen-3-yl]prop-2-enoic acid has a molecular weight of 434.52 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[7-(diethylamino)-4-(4-methylphenyl)sulfanyl-2-oxochromen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 175355450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).