methyl 4,5-dimethoxy-2-[(5-methylthiophene-3-carbonyl)amino]benzoate

C16H17NO5S — CID 1245746

IUPACmethyl 4,5-dimethoxy-2-[(5-methylthiophene-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)c1csc(C)c1
InChIInChI=1S/C16H17NO5S/c1-9-5-10(8-23-9)15(18)17-12-7-14(21-3)13(20-2)6-11(12)16(19)22-4/h5-8H,1-4H3,(H,17,18)
InChIKeyXSHUHJVXXXWCKH-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.11
Rot. Bonds5

About methyl 4,5-dimethoxy-2-[(5-methylthiophene-3-carbonyl)amino]benzoate

methyl 4,5-dimethoxy-2-[(5-methylthiophene-3-carbonyl)amino]benzoate (PubChem CID 1245746) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[(5-methylthiophene-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[(5-methylthiophene-3-carbonyl)amino]benzoate
PubChem CID1245746
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Namemethyl 4,5-dimethoxy-2-[(5-methylthiophene-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)c1csc(C)c1
InChIInChI=1S/C16H17NO5S/c1-9-5-10(8-23-9)15(18)17-12-7-14(21-3)13(20-2)6-11(12)16(19)22-4/h5-8H,1-4H3,(H,17,18)
InChIKeyXSHUHJVXXXWCKH-UHFFFAOYSA-N
XLogP3.11
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[(5-methylthiophene-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-[(5-methylthiophene-3-carbonyl)amino]benzoate (CID 1245746) is methyl 4,5-dimethoxy-2-[(5-methylthiophene-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[(5-methylthiophene-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-[(5-methylthiophene-3-carbonyl)amino]benzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1csc(C)c1.
What is the InChIKey of methyl 4,5-dimethoxy-2-[(5-methylthiophene-3-carbonyl)amino]benzoate?
The InChIKey is XSHUHJVXXXWCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-9-5-10(8-23-9)15(18)17-12-7-14(21-3)13(20-2)6-11(12)16(19)22-4/h5-8H,1-4H3,(H,17,18).
What are the key properties of methyl 4,5-dimethoxy-2-[(5-methylthiophene-3-carbonyl)amino]benzoate?
methyl 4,5-dimethoxy-2-[(5-methylthiophene-3-carbonyl)amino]benzoate has a molecular weight of 335.38 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-[(5-methylthiophene-3-carbonyl)amino]benzoate is sourced from PubChem (CID 1245746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).