2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylthiopyran-4-ylidene]propanedinitrile

C24H23N3OS — CID 72594727

IUPAC2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylthiopyran-4-ylidene]propanedinitrile
SMILESCCN(CC)c1ccc2c(c1)OC(=CC1=CC(=C(C#N)C#N)C=C(C)S1)C=C2C
InChIInChI=1S/C24H23N3OS/c1-5-27(6-2)20-7-8-23-16(3)9-21(28-24(23)12-20)13-22-11-18(10-17(4)29-22)19(14-25)15-26/h7-13H,5-6H2,1-4H3
InChIKeyJOODAUPARHYYBP-UHFFFAOYSA-N
MW401.54 g/mol
LogP6.09
Rot. Bonds4

About 2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylthiopyran-4-ylidene]propanedinitrile

2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylthiopyran-4-ylidene]propanedinitrile (PubChem CID 72594727) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is 2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylthiopyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylthiopyran-4-ylidene]propanedinitrile
PubChem CID72594727
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC Name2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylthiopyran-4-ylidene]propanedinitrile
SMILESCCN(CC)c1ccc2c(c1)OC(=CC1=CC(=C(C#N)C#N)C=C(C)S1)C=C2C
InChIInChI=1S/C24H23N3OS/c1-5-27(6-2)20-7-8-23-16(3)9-21(28-24(23)12-20)13-22-11-18(10-17(4)29-22)19(14-25)15-26/h7-13H,5-6H2,1-4H3
InChIKeyJOODAUPARHYYBP-UHFFFAOYSA-N
XLogP6.09
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-cyano-2-[7-(diethylamino)-4-methylchromen-2-ylidene]acetate
CID 22892551
2-[2-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]propanenitrile
CID 59032448
(2Z)-2-[3-[(E)-[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]propanenitrile
CID 59032438
(2Z)-2-[2-[(E)-[7-[ethyl(methyl)amino]-4-methylchromen-2-ylidene]methyl]-6-methylpyran-4-ylidene]propanenitrile
CID 59080156
(2E)-2-[7-(diethylamino)-4-methylchromen-2-ylidene]-2-(1-hexylpyridin-1-ium-4-yl)acetonitrile
CID 162641041
2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-phenylpyran-4-ylidene]-1,3-diphenylpropane-1,3-dione
CID 72594718
(2Z)-2-[2-methyl-6-[(4-methyl-7-phenoxychromen-2-ylidene)methyl]pyran-4-ylidene]propanenitrile
CID 91006415
2-[2-[(E)-2-(6-amino-2,3-dihydro-1H-xanthen-4-yl)ethenyl]-6-methylthiopyran-4-ylidene]propanedinitrile
CID 170693613
2-[2-[2-[10-(diethylamino)anthracen-9-yl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 139882953
7-(diethylamino)-4-methyl-1H-naphthalen-2-one
CID 146187300
2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-(4-phenylphenyl)phenyl]ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 101491322
(2Z)-2-[2-[(E)-(7-benzo[b][1]benzazepin-11-yl-4-methylchromen-2-ylidene)methyl]-6-methylpyran-4-ylidene]propanenitrile
CID 157056886

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylthiopyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylthiopyran-4-ylidene]propanedinitrile (CID 72594727) is 2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylthiopyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylthiopyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylthiopyran-4-ylidene]propanedinitrile is CCN(CC)c1ccc2c(c1)OC(=CC1=CC(=C(C#N)C#N)C=C(C)S1)C=C2C.
What is the InChIKey of 2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylthiopyran-4-ylidene]propanedinitrile?
The InChIKey is JOODAUPARHYYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3OS/c1-5-27(6-2)20-7-8-23-16(3)9-21(28-24(23)12-20)13-22-11-18(10-17(4)29-22)19(14-25)15-26/h7-13H,5-6H2,1-4H3.
What are the key properties of 2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylthiopyran-4-ylidene]propanedinitrile?
2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylthiopyran-4-ylidene]propanedinitrile has a molecular weight of 401.54 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-(diethylamino)-4-methylchromen-2-ylidene]methyl]-6-methylthiopyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 72594727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).