phenyl 4-cyano-7-(diethylamino)-N-methyl-2-oxochromene-3-carboximidothioate

C22H21N3O2S — CID 90316950

IUPACphenyl 4-cyano-7-(diethylamino)-N-methyl-2-oxochromene-3-carboximidothioate
SMILESCCN(CC)c1ccc2c(C#N)c(/C(=N/C)Sc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C22H21N3O2S/c1-4-25(5-2)15-11-12-17-18(14-23)20(22(26)27-19(17)13-15)21(24-3)28-16-9-7-6-8-10-16/h6-13H,4-5H2,1-3H3/b24-21-
InChIKeyAFSZGPORABADBO-FLFQWRMESA-N
MW391.50 g/mol
LogP4.68
Rot. Bonds5

About phenyl 4-cyano-7-(diethylamino)-N-methyl-2-oxochromene-3-carboximidothioate

phenyl 4-cyano-7-(diethylamino)-N-methyl-2-oxochromene-3-carboximidothioate (PubChem CID 90316950) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is phenyl 4-cyano-7-(diethylamino)-N-methyl-2-oxochromene-3-carboximidothioate.

Molecular Properties

Compound Namephenyl 4-cyano-7-(diethylamino)-N-methyl-2-oxochromene-3-carboximidothioate
PubChem CID90316950
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Namephenyl 4-cyano-7-(diethylamino)-N-methyl-2-oxochromene-3-carboximidothioate
SMILESCCN(CC)c1ccc2c(C#N)c(/C(=N/C)Sc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C22H21N3O2S/c1-4-25(5-2)15-11-12-17-18(14-23)20(22(26)27-19(17)13-15)21(24-3)28-16-9-7-6-8-10-16/h6-13H,4-5H2,1-3H3/b24-21-
InChIKeyAFSZGPORABADBO-FLFQWRMESA-N
XLogP4.68
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 142217669
2,6-bis[6-(diethylamino)-1-benzofuran-2-yl]naphthalene-1,5-dicarbonitrile
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5-(diethylamino)-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,5,11,13,16-heptaen-9-one
CID 57381821
3-[6-[bis(2-hydroxyethyl)amino]sulfanyl-1,3-benzothiazol-2-yl]-7-(diethylamino)-2-oxochromene-4-carbonitrile
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2-[[7-(diethylamino)-4-oxofuro[3,2-c]chromen-2-yl]methylidene]propanedinitrile
CID 91742424
4-[7-(diethylamino)-2-oxochromen-3-yl]benzonitrile
CID 19090609
(E)-2-cyano-3-[7-(diethylamino)-4-(4-methylphenyl)sulfanyl-2-oxochromen-3-yl]prop-2-enoic acid
CID 175355450
3-bromo-4-chloro-7-(diethylamino)chromen-2-one
CID 648878
4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
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7-(diethylamino)-N-[2-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)ethyl]-2-oxo-4-(trifluoromethyl)chromene-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of phenyl 4-cyano-7-(diethylamino)-N-methyl-2-oxochromene-3-carboximidothioate?
The IUPAC name of phenyl 4-cyano-7-(diethylamino)-N-methyl-2-oxochromene-3-carboximidothioate (CID 90316950) is phenyl 4-cyano-7-(diethylamino)-N-methyl-2-oxochromene-3-carboximidothioate.
What is the SMILES notation for phenyl 4-cyano-7-(diethylamino)-N-methyl-2-oxochromene-3-carboximidothioate?
The canonical SMILES for phenyl 4-cyano-7-(diethylamino)-N-methyl-2-oxochromene-3-carboximidothioate is CCN(CC)c1ccc2c(C#N)c(/C(=N/C)Sc3ccccc3)c(=O)oc2c1.
What is the InChIKey of phenyl 4-cyano-7-(diethylamino)-N-methyl-2-oxochromene-3-carboximidothioate?
The InChIKey is AFSZGPORABADBO-FLFQWRMESA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-4-25(5-2)15-11-12-17-18(14-23)20(22(26)27-19(17)13-15)21(24-3)28-16-9-7-6-8-10-16/h6-13H,4-5H2,1-3H3/b24-21-.
What are the key properties of phenyl 4-cyano-7-(diethylamino)-N-methyl-2-oxochromene-3-carboximidothioate?
phenyl 4-cyano-7-(diethylamino)-N-methyl-2-oxochromene-3-carboximidothioate has a molecular weight of 391.50 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-cyano-7-(diethylamino)-N-methyl-2-oxochromene-3-carboximidothioate is sourced from PubChem (CID 90316950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).