7-(dimethylamino)-4-hydroxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one

C26H21NO3S — CID 135011965

IUPAC7-(dimethylamino)-4-hydroxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one
SMILESCN(C)c1ccc2c(O)c(C3C=C(c4ccccc4)Sc4ccccc43)c(=O)oc2c1
InChIInChI=1S/C26H21NO3S/c1-27(2)17-12-13-19-21(14-17)30-26(29)24(25(19)28)20-15-23(16-8-4-3-5-9-16)31-22-11-7-6-10-18(20)22/h3-15,20,28H,1-2H3
InChIKeyPEFJCLOWCFRNAM-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.84
Rot. Bonds3

About 7-(dimethylamino)-4-hydroxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one

7-(dimethylamino)-4-hydroxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one (PubChem CID 135011965) has the molecular formula C26H21NO3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 7-(dimethylamino)-4-hydroxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one.

Molecular Properties

Compound Name7-(dimethylamino)-4-hydroxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one
PubChem CID135011965
Molecular FormulaC26H21NO3S
Molecular Weight427.53 g/mol
Exact Mass427.12
IUPAC Name7-(dimethylamino)-4-hydroxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one
SMILESCN(C)c1ccc2c(O)c(C3C=C(c4ccccc4)Sc4ccccc43)c(=O)oc2c1
InChIInChI=1S/C26H21NO3S/c1-27(2)17-12-13-19-21(14-17)30-26(29)24(25(19)28)20-15-23(16-8-4-3-5-9-16)31-22-11-7-6-10-18(20)22/h3-15,20,28H,1-2H3
InChIKeyPEFJCLOWCFRNAM-UHFFFAOYSA-N
XLogP5.84
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3'-(4-(Dimethylamino)benzylidene)bis(4-hydroxycoumarin)
CID 54690695
7-(diethylamino)-3-[(1E)-3-(2-fluorophenyl)sulfanylbuta-1,3-dienyl]chromen-2-one
CID 118426802
Bis(4-fluorophenyl)-(2-oxo-7-piperidin-1-ylchromen-3-yl)sulfanium
CID 140853170
[7-(Diethylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium
CID 140853172
[7-(Dioctylamino)-2-oxochromen-3-yl]-bis(4-fluorophenyl)sulfanium
CID 140853186
(3Z)-7-(dimethylamino)-3-(2-phenylthiochromen-4-ylidene)chromene-2,4-dione
CID 135011966
7-(dimethylamino)-4-hydroxy-3-[(2S,4S)-1-methyl-2-phenyl-3,4-dihydro-2H-quinolin-4-yl]chromen-2-one
CID 139038393
3-Benzyl-7-dimethylamino-4-hydroxycoumarin
CID 171393793
3-(1'-Phenylprop-1'-yl)-7-dimethylamino-4-hydroxycoumarin
CID 171393834
7-Dimethylaminowarfarin
CID 171393853
(s)-7-Dimethylaminowarfarin
CID 171393854
(s)-3-Acetonylbenzyl-7-dimethylamino-4-hydroxycoumarin
CID 171393861

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-4-hydroxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one?
The IUPAC name of 7-(dimethylamino)-4-hydroxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one (CID 135011965) is 7-(dimethylamino)-4-hydroxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one.
What is the SMILES notation for 7-(dimethylamino)-4-hydroxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one?
The canonical SMILES for 7-(dimethylamino)-4-hydroxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one is CN(C)c1ccc2c(O)c(C3C=C(c4ccccc4)Sc4ccccc43)c(=O)oc2c1.
What is the InChIKey of 7-(dimethylamino)-4-hydroxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one?
The InChIKey is PEFJCLOWCFRNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3S/c1-27(2)17-12-13-19-21(14-17)30-26(29)24(25(19)28)20-15-23(16-8-4-3-5-9-16)31-22-11-7-6-10-18(20)22/h3-15,20,28H,1-2H3.
What are the key properties of 7-(dimethylamino)-4-hydroxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one?
7-(dimethylamino)-4-hydroxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one has a molecular weight of 427.53 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-4-hydroxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one is sourced from PubChem (CID 135011965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).