2-[3-[2-(2-methoxyethoxy)ethoxy]-5-methylthiophen-2-yl]-7-methylphenanthrene-9,10-dione

C25H24O5S — CID 175478715

IUPAC2-[3-[2-(2-methoxyethoxy)ethoxy]-5-methylthiophen-2-yl]-7-methylphenanthrene-9,10-dione
SMILESCOCCOCCOc1cc(C)sc1-c1ccc2c(c1)C(=O)C(=O)c1cc(C)ccc1-2
InChIInChI=1S/C25H24O5S/c1-15-4-6-18-19-7-5-17(14-21(19)24(27)23(26)20(18)12-15)25-22(13-16(2)31-25)30-11-10-29-9-8-28-3/h4-7,12-14H,8-11H2,1-3H3
InChIKeyKDXNTXHTQOSKMO-UHFFFAOYSA-N
MW436.53 g/mol
LogP5.12
Rot. Bonds8

About 2-[3-[2-(2-methoxyethoxy)ethoxy]-5-methylthiophen-2-yl]-7-methylphenanthrene-9,10-dione

2-[3-[2-(2-methoxyethoxy)ethoxy]-5-methylthiophen-2-yl]-7-methylphenanthrene-9,10-dione (PubChem CID 175478715) has the molecular formula C25H24O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-[3-[2-(2-methoxyethoxy)ethoxy]-5-methylthiophen-2-yl]-7-methylphenanthrene-9,10-dione.

Molecular Properties

Compound Name2-[3-[2-(2-methoxyethoxy)ethoxy]-5-methylthiophen-2-yl]-7-methylphenanthrene-9,10-dione
PubChem CID175478715
Molecular FormulaC25H24O5S
Molecular Weight436.53 g/mol
Exact Mass436.13
IUPAC Name2-[3-[2-(2-methoxyethoxy)ethoxy]-5-methylthiophen-2-yl]-7-methylphenanthrene-9,10-dione
SMILESCOCCOCCOc1cc(C)sc1-c1ccc2c(c1)C(=O)C(=O)c1cc(C)ccc1-2
InChIInChI=1S/C25H24O5S/c1-15-4-6-18-19-7-5-17(14-21(19)24(27)23(26)20(18)12-15)25-22(13-16(2)31-25)30-11-10-29-9-8-28-3/h4-7,12-14H,8-11H2,1-3H3
InChIKeyKDXNTXHTQOSKMO-UHFFFAOYSA-N
XLogP5.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-methoxyethoxy)ethoxy]-5-methylthiophen-2-yl]-7-methylphenanthrene-9,10-dione?
The IUPAC name of 2-[3-[2-(2-methoxyethoxy)ethoxy]-5-methylthiophen-2-yl]-7-methylphenanthrene-9,10-dione (CID 175478715) is 2-[3-[2-(2-methoxyethoxy)ethoxy]-5-methylthiophen-2-yl]-7-methylphenanthrene-9,10-dione.
What is the SMILES notation for 2-[3-[2-(2-methoxyethoxy)ethoxy]-5-methylthiophen-2-yl]-7-methylphenanthrene-9,10-dione?
The canonical SMILES for 2-[3-[2-(2-methoxyethoxy)ethoxy]-5-methylthiophen-2-yl]-7-methylphenanthrene-9,10-dione is COCCOCCOc1cc(C)sc1-c1ccc2c(c1)C(=O)C(=O)c1cc(C)ccc1-2.
What is the InChIKey of 2-[3-[2-(2-methoxyethoxy)ethoxy]-5-methylthiophen-2-yl]-7-methylphenanthrene-9,10-dione?
The InChIKey is KDXNTXHTQOSKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O5S/c1-15-4-6-18-19-7-5-17(14-21(19)24(27)23(26)20(18)12-15)25-22(13-16(2)31-25)30-11-10-29-9-8-28-3/h4-7,12-14H,8-11H2,1-3H3.
What are the key properties of 2-[3-[2-(2-methoxyethoxy)ethoxy]-5-methylthiophen-2-yl]-7-methylphenanthrene-9,10-dione?
2-[3-[2-(2-methoxyethoxy)ethoxy]-5-methylthiophen-2-yl]-7-methylphenanthrene-9,10-dione has a molecular weight of 436.53 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-methoxyethoxy)ethoxy]-5-methylthiophen-2-yl]-7-methylphenanthrene-9,10-dione is sourced from PubChem (CID 175478715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).