methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate

C18H16O4S2 — CID 19906740

IUPACmethyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)Sc1ccc(CC(=O)OC)cc1S2
InChIInChI=1S/C18H16O4S2/c1-21-17(19)9-11-3-5-13-15(7-11)23-14-6-4-12(8-16(14)24-13)10-18(20)22-2/h3-8H,9-10H2,1-2H3
InChIKeyPQCOQKOLMSQHTF-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.73
Rot. Bonds4

About methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate

methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate (PubChem CID 19906740) has the molecular formula C18H16O4S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate
PubChem CID19906740
Molecular FormulaC18H16O4S2
Molecular Weight360.46 g/mol
Exact Mass360.05
IUPAC Namemethyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)Sc1ccc(CC(=O)OC)cc1S2
InChIInChI=1S/C18H16O4S2/c1-21-17(19)9-11-3-5-13-15(7-11)23-14-6-4-12(8-16(14)24-13)10-18(20)22-2/h3-8H,9-10H2,1-2H3
InChIKeyPQCOQKOLMSQHTF-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate 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

[2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 59627663
methyl 2-[4-amino-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356382
sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate
CID 162321881
CID 89359117
CID 89359117
[4-(2-methoxy-2-oxoethyl)-2-methylphenyl]iodanium
CID 142822061
methyl 2-(3-chloro-4-formylphenyl)acetate
CID 59520437
methyl 2-(3-chloro-4-isocyanophenyl)acetate
CID 59377384
2-fluoro-4-(2-methoxy-2-oxoethyl)benzoic acid
CID 163291974
methyl 4-(2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 171792318
methyl 2-(4-amino-3-iodophenyl)acetate
CID 46941390
methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate
CID 105426799
methyl 2-(4-aminophenyl)acetate;hydrochloride
CID 12918864

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate?
The IUPAC name of methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate (CID 19906740) is methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate.
What is the SMILES notation for methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate?
The canonical SMILES for methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate is COC(=O)Cc1ccc2c(c1)Sc1ccc(CC(=O)OC)cc1S2.
What is the InChIKey of methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate?
The InChIKey is PQCOQKOLMSQHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S2/c1-21-17(19)9-11-3-5-13-15(7-11)23-14-6-4-12(8-16(14)24-13)10-18(20)22-2/h3-8H,9-10H2,1-2H3.
What are the key properties of methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate?
methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate has a molecular weight of 360.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate is sourced from PubChem (CID 19906740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).