ethyl 5-(dimethylcarbamoyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methylthiophene-3-carboxylate

C18H20FN3O4S — CID 15988228

IUPACethyl 5-(dimethylcarbamoyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2ccc(F)cc2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C18H20FN3O4S/c1-5-26-17(24)13-10(2)14(16(23)22(3)4)27-15(13)21-18(25)20-12-8-6-11(19)7-9-12/h6-9H,5H2,1-4H3,(H2,20,21,25)
InChIKeyYUYXMGDSYSAKAD-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.72
Rot. Bonds5

About ethyl 5-(dimethylcarbamoyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methylthiophene-3-carboxylate

ethyl 5-(dimethylcarbamoyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methylthiophene-3-carboxylate (PubChem CID 15988228) has the molecular formula C18H20FN3O4S and a molecular weight of 393.44 g/mol. Its IUPAC name is ethyl 5-(dimethylcarbamoyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(dimethylcarbamoyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methylthiophene-3-carboxylate
PubChem CID15988228
Molecular FormulaC18H20FN3O4S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Nameethyl 5-(dimethylcarbamoyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2ccc(F)cc2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C18H20FN3O4S/c1-5-26-17(24)13-10(2)14(16(23)22(3)4)27-15(13)21-18(25)20-12-8-6-11(19)7-9-12/h6-9H,5H2,1-4H3,(H2,20,21,25)
InChIKeyYUYXMGDSYSAKAD-UHFFFAOYSA-N
XLogP3.72
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(dimethylcarbamoyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(dimethylcarbamoyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methylthiophene-3-carboxylate (CID 15988228) is ethyl 5-(dimethylcarbamoyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(dimethylcarbamoyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(dimethylcarbamoyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Nc2ccc(F)cc2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of ethyl 5-(dimethylcarbamoyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is YUYXMGDSYSAKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4S/c1-5-26-17(24)13-10(2)14(16(23)22(3)4)27-15(13)21-18(25)20-12-8-6-11(19)7-9-12/h6-9H,5H2,1-4H3,(H2,20,21,25).
What are the key properties of ethyl 5-(dimethylcarbamoyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methylthiophene-3-carboxylate?
ethyl 5-(dimethylcarbamoyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(dimethylcarbamoyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 15988228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).