methyl 5-(dimethylcarbamoyl)-2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate

C12H16N2O5S — CID 5059458

IUPACmethyl 5-(dimethylcarbamoyl)-2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC
InChIInChI=1S/C12H16N2O5S/c1-6-7(11(16)18-4)9(13-12(17)19-5)20-8(6)10(15)14(2)3/h1-5H3,(H,13,17)
InChIKeyCRIMKQMENRXMPN-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.72
Rot. Bonds3

About methyl 5-(dimethylcarbamoyl)-2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate

methyl 5-(dimethylcarbamoyl)-2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate (PubChem CID 5059458) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 5-(dimethylcarbamoyl)-2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dimethylcarbamoyl)-2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate
PubChem CID5059458
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Namemethyl 5-(dimethylcarbamoyl)-2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate
SMILESCOC(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC
InChIInChI=1S/C12H16N2O5S/c1-6-7(11(16)18-4)9(13-12(17)19-5)20-8(6)10(15)14(2)3/h1-5H3,(H,13,17)
InChIKeyCRIMKQMENRXMPN-UHFFFAOYSA-N
XLogP1.72
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylcarbamoyl)-2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-(dimethylcarbamoyl)-2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate (CID 5059458) is methyl 5-(dimethylcarbamoyl)-2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(dimethylcarbamoyl)-2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-(dimethylcarbamoyl)-2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate is COC(=O)Nc1sc(C(=O)N(C)C)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-(dimethylcarbamoyl)-2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate?
The InChIKey is CRIMKQMENRXMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-6-7(11(16)18-4)9(13-12(17)19-5)20-8(6)10(15)14(2)3/h1-5H3,(H,13,17).
What are the key properties of methyl 5-(dimethylcarbamoyl)-2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate?
methyl 5-(dimethylcarbamoyl)-2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate has a molecular weight of 300.34 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylcarbamoyl)-2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 5059458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).