methyl 2-(furan-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate

C13H13NO4S — CID 726998

IUPACmethyl 2-(furan-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccco2)sc(C)c1C
InChIInChI=1S/C13H13NO4S/c1-7-8(2)19-12(10(7)13(16)17-3)14-11(15)9-5-4-6-18-9/h4-6H,1-3H3,(H,14,15)
InChIKeyDYFAVEUSJOCRDW-UHFFFAOYSA-N
MW279.32 g/mol
LogP3.00
Rot. Bonds3

About methyl 2-(furan-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate

methyl 2-(furan-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 726998) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is methyl 2-(furan-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(furan-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID726998
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Namemethyl 2-(furan-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccco2)sc(C)c1C
InChIInChI=1S/C13H13NO4S/c1-7-8(2)19-12(10(7)13(16)17-3)14-11(15)9-5-4-6-18-9/h4-6H,1-3H3,(H,14,15)
InChIKeyDYFAVEUSJOCRDW-UHFFFAOYSA-N
XLogP3.00
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(furan-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(furan-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate (CID 726998) is methyl 2-(furan-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(furan-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(furan-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccco2)sc(C)c1C.
What is the InChIKey of methyl 2-(furan-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is DYFAVEUSJOCRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-7-8(2)19-12(10(7)13(16)17-3)14-11(15)9-5-4-6-18-9/h4-6H,1-3H3,(H,14,15).
What are the key properties of methyl 2-(furan-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate?
methyl 2-(furan-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(furan-2-carbonylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 726998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).