ethyl 3-[4-[2-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-yl)ethoxy]phenyl]-2-methoxypropanoate

C23H24O4S2 — CID 70237466

IUPACethyl 3-[4-[2-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-yl)ethoxy]phenyl]-2-methoxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OCCC2c3sccc3-c3ccsc32)cc1)OC
InChIInChI=1S/C23H24O4S2/c1-3-26-23(24)20(25-2)14-15-4-6-16(7-5-15)27-11-8-19-21-17(9-12-28-21)18-10-13-29-22(18)19/h4-7,9-10,12-13,19-20H,3,8,11,14H2,1-2H3
InChIKeyBNPKQCMTYDJMHY-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.51
Rot. Bonds9

About ethyl 3-[4-[2-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-yl)ethoxy]phenyl]-2-methoxypropanoate

ethyl 3-[4-[2-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-yl)ethoxy]phenyl]-2-methoxypropanoate (PubChem CID 70237466) has the molecular formula C23H24O4S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is ethyl 3-[4-[2-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-yl)ethoxy]phenyl]-2-methoxypropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-yl)ethoxy]phenyl]-2-methoxypropanoate
PubChem CID70237466
Molecular FormulaC23H24O4S2
Molecular Weight428.58 g/mol
Exact Mass428.11
IUPAC Nameethyl 3-[4-[2-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-yl)ethoxy]phenyl]-2-methoxypropanoate
SMILESCCOC(=O)C(Cc1ccc(OCCC2c3sccc3-c3ccsc32)cc1)OC
InChIInChI=1S/C23H24O4S2/c1-3-26-23(24)20(25-2)14-15-4-6-16(7-5-15)27-11-8-19-21-17(9-12-28-21)18-10-13-29-22(18)19/h4-7,9-10,12-13,19-20H,3,8,11,14H2,1-2H3
InChIKeyBNPKQCMTYDJMHY-UHFFFAOYSA-N
XLogP5.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[4-[2-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-yl)ethoxy]phenyl]-2-methoxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[4-[3-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylidene)propoxy]phenyl]-2-methoxypropanoate
CID 70240865
ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate
CID 23445976
ethyl (2S)-2-methoxy-3-(4-methoxyphenyl)propanoate
CID 45101649
ethyl 3-[4-[2-(2,7-dimethoxy-9H-fluoren-9-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 23445846
ethyl 2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 69422526
ethyl 3-[4-(3-fluoren-9-ylidenepropoxy)phenyl]-2-methoxypropanoate
CID 23445795
ethyl (2R)-3-[4-(2-hydroxycyclopentyl)oxyphenyl]-2-methoxypropanoate
CID 69423378
ethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate
CID 23446007
ethyl 3-[4-[3-(9H-fluoren-9-yl)propoxy]phenyl]-2-hexoxypropanoate
CID 23446021
ethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate
CID 58822584
ethyl (2S)-3-[4-[3-[4-(2,4-dimethoxybenzoyl)phenoxy]propoxy]phenyl]-2-methoxypropanoate
CID 58823037
ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-yl)ethoxy]phenyl]-2-methoxypropanoate?
The IUPAC name of ethyl 3-[4-[2-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-yl)ethoxy]phenyl]-2-methoxypropanoate (CID 70237466) is ethyl 3-[4-[2-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-yl)ethoxy]phenyl]-2-methoxypropanoate.
What is the SMILES notation for ethyl 3-[4-[2-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-yl)ethoxy]phenyl]-2-methoxypropanoate?
The canonical SMILES for ethyl 3-[4-[2-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-yl)ethoxy]phenyl]-2-methoxypropanoate is CCOC(=O)C(Cc1ccc(OCCC2c3sccc3-c3ccsc32)cc1)OC.
What is the InChIKey of ethyl 3-[4-[2-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-yl)ethoxy]phenyl]-2-methoxypropanoate?
The InChIKey is BNPKQCMTYDJMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4S2/c1-3-26-23(24)20(25-2)14-15-4-6-16(7-5-15)27-11-8-19-21-17(9-12-28-21)18-10-13-29-22(18)19/h4-7,9-10,12-13,19-20H,3,8,11,14H2,1-2H3.
What are the key properties of ethyl 3-[4-[2-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-yl)ethoxy]phenyl]-2-methoxypropanoate?
ethyl 3-[4-[2-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-yl)ethoxy]phenyl]-2-methoxypropanoate has a molecular weight of 428.58 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-(5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-yl)ethoxy]phenyl]-2-methoxypropanoate is sourced from PubChem (CID 70237466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).