methyl 3-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]thiophene-2-carboxylate

C14H13NO5S — CID 659187

IUPACmethyl 3-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1c(C)cc(=O)oc1C
InChIInChI=1S/C14H13NO5S/c1-7-6-10(16)20-8(2)11(7)13(17)15-9-4-5-21-12(9)14(18)19-3/h4-6H,1-3H3,(H,15,17)
InChIKeySDFKMZGVQGQPGL-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.36
Rot. Bonds3

About methyl 3-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]thiophene-2-carboxylate

methyl 3-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 659187) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is methyl 3-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]thiophene-2-carboxylate
PubChem CID659187
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Namemethyl 3-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1c(C)cc(=O)oc1C
InChIInChI=1S/C14H13NO5S/c1-7-6-10(16)20-8(2)11(7)13(17)15-9-4-5-21-12(9)14(18)19-3/h4-6H,1-3H3,(H,15,17)
InChIKeySDFKMZGVQGQPGL-UHFFFAOYSA-N
XLogP2.36
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]thiophene-2-carboxylate (CID 659187) is methyl 3-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1c(C)cc(=O)oc1C.
What is the InChIKey of methyl 3-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is SDFKMZGVQGQPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c1-7-6-10(16)20-8(2)11(7)13(17)15-9-4-5-21-12(9)14(18)19-3/h4-6H,1-3H3,(H,15,17).
What are the key properties of methyl 3-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]thiophene-2-carboxylate?
methyl 3-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 307.33 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,4-dimethyl-6-oxopyran-3-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 659187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).