methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dithiophen-2-ylthiophen-3-yl]acetate

C18H16O4S3 — CID 15422593

IUPACmethyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dithiophen-2-ylthiophen-3-yl]acetate
SMILESCOC(=O)Cc1c(-c2cccs2)sc(-c2cccs2)c1CC(=O)OC
InChIInChI=1S/C18H16O4S3/c1-21-15(19)9-11-12(10-16(20)22-2)18(14-6-4-8-24-14)25-17(11)13-5-3-7-23-13/h3-8H,9-10H2,1-2H3
InChIKeyBMUXEDXZXSYKBB-UHFFFAOYSA-N
MW392.52 g/mol
LogP4.64
Rot. Bonds6

About methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dithiophen-2-ylthiophen-3-yl]acetate

methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dithiophen-2-ylthiophen-3-yl]acetate (PubChem CID 15422593) has the molecular formula C18H16O4S3 and a molecular weight of 392.52 g/mol. Its IUPAC name is methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dithiophen-2-ylthiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dithiophen-2-ylthiophen-3-yl]acetate
PubChem CID15422593
Molecular FormulaC18H16O4S3
Molecular Weight392.52 g/mol
Exact Mass392.02
IUPAC Namemethyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dithiophen-2-ylthiophen-3-yl]acetate
SMILESCOC(=O)Cc1c(-c2cccs2)sc(-c2cccs2)c1CC(=O)OC
InChIInChI=1S/C18H16O4S3/c1-21-15(19)9-11-12(10-16(20)22-2)18(14-6-4-8-24-14)25-17(11)13-5-3-7-23-13/h3-8H,9-10H2,1-2H3
InChIKeyBMUXEDXZXSYKBB-UHFFFAOYSA-N
XLogP4.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(5-methyl-4-thiophen-2-yl-1,3-thiazol-2-yl)acetate
CID 61334161
ethyl 2-[[4-[(2-ethoxy-2-oxoacetyl)amino]-2,5-dithiophen-2-ylthiophen-3-yl]amino]-2-oxoacetate
CID 101036688
methyl 2-(4-methyl-6-thiophen-2-ylpyrimidin-2-yl)acetate
CID 116895161
methyl 4-bromo-5-thiophen-2-ylthiophene-2-carboxylate
CID 165446793
methyl 3-oxo-4-thiophen-2-ylbutanoate
CID 165358561
N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 7918511
methyl 2-[4-(thiophene-2-carbonyl)phenyl]acetate
CID 21391799
methyl 2-[4-hydroxy-2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]acetate
CID 54687305
methyl 2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylacetate
CID 3804988
diethyl 1,3-dithiophen-2-ylbenzo[f][2]benzothiole-6,7-dicarboxylate
CID 44556988
methyl 2-(5-amino-3-thiophen-2-ylpyrazol-1-yl)acetate
CID 121214175
methyl 2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)acetate
CID 51043067

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dithiophen-2-ylthiophen-3-yl]acetate?
The IUPAC name of methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dithiophen-2-ylthiophen-3-yl]acetate (CID 15422593) is methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dithiophen-2-ylthiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dithiophen-2-ylthiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dithiophen-2-ylthiophen-3-yl]acetate is COC(=O)Cc1c(-c2cccs2)sc(-c2cccs2)c1CC(=O)OC.
What is the InChIKey of methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dithiophen-2-ylthiophen-3-yl]acetate?
The InChIKey is BMUXEDXZXSYKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4S3/c1-21-15(19)9-11-12(10-16(20)22-2)18(14-6-4-8-24-14)25-17(11)13-5-3-7-23-13/h3-8H,9-10H2,1-2H3.
What are the key properties of methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dithiophen-2-ylthiophen-3-yl]acetate?
methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dithiophen-2-ylthiophen-3-yl]acetate has a molecular weight of 392.52 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dithiophen-2-ylthiophen-3-yl]acetate is sourced from PubChem (CID 15422593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).