methyl 2-[[3,6-bis(dimethylamino)-9H-xanthen-9-yl]sulfanyl]benzoate

C25H26N2O3S — CID 69278317

IUPACmethyl 2-[[3,6-bis(dimethylamino)-9H-xanthen-9-yl]sulfanyl]benzoate
SMILESCOC(=O)c1ccccc1SC1c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21
InChIInChI=1S/C25H26N2O3S/c1-26(2)16-10-12-18-21(14-16)30-22-15-17(27(3)4)11-13-19(22)24(18)31-23-9-7-6-8-20(23)25(28)29-5/h6-15,24H,1-5H3
InChIKeyVJWUKLSTGZWTBZ-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.59
Rot. Bonds5

About methyl 2-[[3,6-bis(dimethylamino)-9H-xanthen-9-yl]sulfanyl]benzoate

methyl 2-[[3,6-bis(dimethylamino)-9H-xanthen-9-yl]sulfanyl]benzoate (PubChem CID 69278317) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is methyl 2-[[3,6-bis(dimethylamino)-9H-xanthen-9-yl]sulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3,6-bis(dimethylamino)-9H-xanthen-9-yl]sulfanyl]benzoate
PubChem CID69278317
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Namemethyl 2-[[3,6-bis(dimethylamino)-9H-xanthen-9-yl]sulfanyl]benzoate
SMILESCOC(=O)c1ccccc1SC1c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21
InChIInChI=1S/C25H26N2O3S/c1-26(2)16-10-12-18-21(14-16)30-22-15-17(27(3)4)11-13-19(22)24(18)31-23-9-7-6-8-20(23)25(28)29-5/h6-15,24H,1-5H3
InChIKeyVJWUKLSTGZWTBZ-UHFFFAOYSA-N
XLogP5.59
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Analyze methyl 2-[[3,6-bis(dimethylamino)-9H-xanthen-9-yl]sulfanyl]benzoate with MolForge

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Related Compounds

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ethyl 5-fluoro-2-[4-(3-methoxy-N-methylanilino)-4-oxobutyl]sulfanylbenzoate
CID 66679887
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
ethyl 2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoate
CID 15596745
7-(Diethylamino)-3-(2-phenylsulfanylacetyl)chromen-2-one
CID 101512653
3-Benzoyl-4-[benzyl(methyl)amino]-7-(dimethylamino)chromen-2-one
CID 102492950
7-(dimethylamino)-4-hydroxy-3-(2-phenyl-4H-thiochromen-4-yl)chromen-2-one
CID 135011965

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,6-bis(dimethylamino)-9H-xanthen-9-yl]sulfanyl]benzoate?
The IUPAC name of methyl 2-[[3,6-bis(dimethylamino)-9H-xanthen-9-yl]sulfanyl]benzoate (CID 69278317) is methyl 2-[[3,6-bis(dimethylamino)-9H-xanthen-9-yl]sulfanyl]benzoate.
What is the SMILES notation for methyl 2-[[3,6-bis(dimethylamino)-9H-xanthen-9-yl]sulfanyl]benzoate?
The canonical SMILES for methyl 2-[[3,6-bis(dimethylamino)-9H-xanthen-9-yl]sulfanyl]benzoate is COC(=O)c1ccccc1SC1c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21.
What is the InChIKey of methyl 2-[[3,6-bis(dimethylamino)-9H-xanthen-9-yl]sulfanyl]benzoate?
The InChIKey is VJWUKLSTGZWTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-26(2)16-10-12-18-21(14-16)30-22-15-17(27(3)4)11-13-19(22)24(18)31-23-9-7-6-8-20(23)25(28)29-5/h6-15,24H,1-5H3.
What are the key properties of methyl 2-[[3,6-bis(dimethylamino)-9H-xanthen-9-yl]sulfanyl]benzoate?
methyl 2-[[3,6-bis(dimethylamino)-9H-xanthen-9-yl]sulfanyl]benzoate has a molecular weight of 434.56 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,6-bis(dimethylamino)-9H-xanthen-9-yl]sulfanyl]benzoate is sourced from PubChem (CID 69278317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).