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'}

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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).