methyl 2-amino-5-(thiophen-2-ylmethylsulfanylmethyl)thiophene-3-carboxylate

C12H13NO2S3 — CID 72705747

IUPACmethyl 2-amino-5-(thiophen-2-ylmethylsulfanylmethyl)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(CSCc2cccs2)sc1N
InChIInChI=1S/C12H13NO2S3/c1-15-12(14)10-5-9(18-11(10)13)7-16-6-8-3-2-4-17-8/h2-5H,6-7,13H2,1H3
InChIKeyDHYPGKUYBFYHTQ-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.61
Rot. Bonds5

About methyl 2-amino-5-(thiophen-2-ylmethylsulfanylmethyl)thiophene-3-carboxylate

methyl 2-amino-5-(thiophen-2-ylmethylsulfanylmethyl)thiophene-3-carboxylate (PubChem CID 72705747) has the molecular formula C12H13NO2S3 and a molecular weight of 299.44 g/mol. Its IUPAC name is methyl 2-amino-5-(thiophen-2-ylmethylsulfanylmethyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-(thiophen-2-ylmethylsulfanylmethyl)thiophene-3-carboxylate
PubChem CID72705747
Molecular FormulaC12H13NO2S3
Molecular Weight299.44 g/mol
Exact Mass299.01
IUPAC Namemethyl 2-amino-5-(thiophen-2-ylmethylsulfanylmethyl)thiophene-3-carboxylate
SMILESCOC(=O)c1cc(CSCc2cccs2)sc1N
InChIInChI=1S/C12H13NO2S3/c1-15-12(14)10-5-9(18-11(10)13)7-16-6-8-3-2-4-17-8/h2-5H,6-7,13H2,1H3
InChIKeyDHYPGKUYBFYHTQ-UHFFFAOYSA-N
XLogP3.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(thiophen-2-ylmethylsulfanylmethyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-(thiophen-2-ylmethylsulfanylmethyl)thiophene-3-carboxylate (CID 72705747) is methyl 2-amino-5-(thiophen-2-ylmethylsulfanylmethyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-(thiophen-2-ylmethylsulfanylmethyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-(thiophen-2-ylmethylsulfanylmethyl)thiophene-3-carboxylate is COC(=O)c1cc(CSCc2cccs2)sc1N.
What is the InChIKey of methyl 2-amino-5-(thiophen-2-ylmethylsulfanylmethyl)thiophene-3-carboxylate?
The InChIKey is DHYPGKUYBFYHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S3/c1-15-12(14)10-5-9(18-11(10)13)7-16-6-8-3-2-4-17-8/h2-5H,6-7,13H2,1H3.
What are the key properties of methyl 2-amino-5-(thiophen-2-ylmethylsulfanylmethyl)thiophene-3-carboxylate?
methyl 2-amino-5-(thiophen-2-ylmethylsulfanylmethyl)thiophene-3-carboxylate has a molecular weight of 299.44 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(thiophen-2-ylmethylsulfanylmethyl)thiophene-3-carboxylate is sourced from PubChem (CID 72705747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).