methyl 3-amino-4-methyl-5-thieno[3,2-b]thiophen-5-ylthiophene-2-carboxylate

C13H11NO2S3 — CID 80744898

IUPACmethyl 3-amino-4-methyl-5-thieno[3,2-b]thiophen-5-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cc3sccc3s2)c(C)c1N
InChIInChI=1S/C13H11NO2S3/c1-6-10(14)12(13(15)16-2)19-11(6)9-5-8-7(18-9)3-4-17-8/h3-5H,14H2,1-2H3
InChIKeyGROPBRQYBLLANA-UHFFFAOYSA-N
MW309.44 g/mol
LogP4.37
Rot. Bonds2

About methyl 3-amino-4-methyl-5-thieno[3,2-b]thiophen-5-ylthiophene-2-carboxylate

methyl 3-amino-4-methyl-5-thieno[3,2-b]thiophen-5-ylthiophene-2-carboxylate (PubChem CID 80744898) has the molecular formula C13H11NO2S3 and a molecular weight of 309.44 g/mol. Its IUPAC name is methyl 3-amino-4-methyl-5-thieno[3,2-b]thiophen-5-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-methyl-5-thieno[3,2-b]thiophen-5-ylthiophene-2-carboxylate
PubChem CID80744898
Molecular FormulaC13H11NO2S3
Molecular Weight309.44 g/mol
Exact Mass309.00
IUPAC Namemethyl 3-amino-4-methyl-5-thieno[3,2-b]thiophen-5-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cc3sccc3s2)c(C)c1N
InChIInChI=1S/C13H11NO2S3/c1-6-10(14)12(13(15)16-2)19-11(6)9-5-8-7(18-9)3-4-17-8/h3-5H,14H2,1-2H3
InChIKeyGROPBRQYBLLANA-UHFFFAOYSA-N
XLogP4.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-amino-4-methyl-5-(3-methylphenyl)thiophene-2-carboxylate
CID 61313970
methyl 3-amino-5-(1-benzothiophen-3-yl)-4-methylthiophene-2-carboxylate
CID 63398490
methyl 3-amino-4-methyl-5-(4-propan-2-ylphenyl)thiophene-2-carboxylate
CID 63398957
methyl 3-amino-5-(4-bromo-3-chlorophenyl)-4-methylthiophene-2-carboxylate
CID 81295644
methyl 3-amino-5-(3-bromo-5-methylphenyl)-4-methylthiophene-2-carboxylate
CID 104853332
tert-butyl 3-amino-5-(4,5-dimethylthiophen-2-yl)-4-methylthiophene-2-carboxylate
CID 116687171
methyl 3-amino-5-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate
CID 63398913
methyl 3-amino-5-(2-bromo-6-fluorophenyl)-4-methylthiophene-2-carboxylate
CID 114560082
5-(4-methoxyphenyl)thieno[3,2-b]thiophene
CID 135070727
methyl 3-amino-5-(4,5-dimethylthiophen-2-yl)-4-ethylthiophene-2-carboxylate
CID 65239076
ethyl 1-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2,4-triazole-3-carboxylate
CID 80739570
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-methyl-5-thieno[3,2-b]thiophen-5-ylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-4-methyl-5-thieno[3,2-b]thiophen-5-ylthiophene-2-carboxylate (CID 80744898) is methyl 3-amino-4-methyl-5-thieno[3,2-b]thiophen-5-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-methyl-5-thieno[3,2-b]thiophen-5-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-methyl-5-thieno[3,2-b]thiophen-5-ylthiophene-2-carboxylate is COC(=O)c1sc(-c2cc3sccc3s2)c(C)c1N.
What is the InChIKey of methyl 3-amino-4-methyl-5-thieno[3,2-b]thiophen-5-ylthiophene-2-carboxylate?
The InChIKey is GROPBRQYBLLANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S3/c1-6-10(14)12(13(15)16-2)19-11(6)9-5-8-7(18-9)3-4-17-8/h3-5H,14H2,1-2H3.
What are the key properties of methyl 3-amino-4-methyl-5-thieno[3,2-b]thiophen-5-ylthiophene-2-carboxylate?
methyl 3-amino-4-methyl-5-thieno[3,2-b]thiophen-5-ylthiophene-2-carboxylate has a molecular weight of 309.44 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-methyl-5-thieno[3,2-b]thiophen-5-ylthiophene-2-carboxylate is sourced from PubChem (CID 80744898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).