[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate

C23H19NO3S — CID 9231185

IUPAC[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H19NO3S/c1-24(13-16-10-11-28-15-16)21(25)14-27-23(26)22-19-8-4-2-6-17(19)12-18-7-3-5-9-20(18)22/h2-12,15H,13-14H2,1H3
InChIKeyWKRYMEFZUGEZRV-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.87
Rot. Bonds5

About [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate (PubChem CID 9231185) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
PubChem CID9231185
Molecular FormulaC23H19NO3S
Molecular Weight389.48 g/mol
Exact Mass389.11
IUPAC Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
SMILESCN(Cc1ccsc1)C(=O)COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H19NO3S/c1-24(13-16-10-11-28-15-16)21(25)14-27-23(26)22-19-8-4-2-6-17(19)12-18-7-3-5-9-20(18)22/h2-12,15H,13-14H2,1H3
InChIKeyWKRYMEFZUGEZRV-UHFFFAOYSA-N
XLogP4.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate?
The IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate (CID 9231185) is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate.
What is the SMILES notation for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate?
The canonical SMILES for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate is CN(Cc1ccsc1)C(=O)COC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate?
The InChIKey is WKRYMEFZUGEZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S/c1-24(13-16-10-11-28-15-16)21(25)14-27-23(26)22-19-8-4-2-6-17(19)12-18-7-3-5-9-20(18)22/h2-12,15H,13-14H2,1H3.
What are the key properties of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate?
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate has a molecular weight of 389.48 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate is sourced from PubChem (CID 9231185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).