methyl 5-(diethylcarbamoyl)-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate

C21H26N2O6S — CID 1221958

IUPACmethyl 5-(diethylcarbamoyl)-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2cc(OC)cc(OC)c2)c(C(=O)OC)c1C
InChIInChI=1S/C21H26N2O6S/c1-7-23(8-2)20(25)17-12(3)16(21(26)29-6)19(30-17)22-18(24)13-9-14(27-4)11-15(10-13)28-5/h9-11H,7-8H2,1-6H3,(H,22,24)
InChIKeyUMPQEFOTUDZBJG-UHFFFAOYSA-N
MW434.51 g/mol
LogP3.59
Rot. Bonds8

About methyl 5-(diethylcarbamoyl)-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate

methyl 5-(diethylcarbamoyl)-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 1221958) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is methyl 5-(diethylcarbamoyl)-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(diethylcarbamoyl)-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID1221958
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Namemethyl 5-(diethylcarbamoyl)-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2cc(OC)cc(OC)c2)c(C(=O)OC)c1C
InChIInChI=1S/C21H26N2O6S/c1-7-23(8-2)20(25)17-12(3)16(21(26)29-6)19(30-17)22-18(24)13-9-14(27-4)11-15(10-13)28-5/h9-11H,7-8H2,1-6H3,(H,22,24)
InChIKeyUMPQEFOTUDZBJG-UHFFFAOYSA-N
XLogP3.59
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(diethylcarbamoyl)-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-(diethylcarbamoyl)-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate (CID 1221958) is methyl 5-(diethylcarbamoyl)-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(diethylcarbamoyl)-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-(diethylcarbamoyl)-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=O)c2cc(OC)cc(OC)c2)c(C(=O)OC)c1C.
What is the InChIKey of methyl 5-(diethylcarbamoyl)-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is UMPQEFOTUDZBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-7-23(8-2)20(25)17-12(3)16(21(26)29-6)19(30-17)22-18(24)13-9-14(27-4)11-15(10-13)28-5/h9-11H,7-8H2,1-6H3,(H,22,24).
What are the key properties of methyl 5-(diethylcarbamoyl)-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate?
methyl 5-(diethylcarbamoyl)-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 434.51 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(diethylcarbamoyl)-2-[(3,5-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1221958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).