methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-5-(4-fluorophenyl)thiophene-3-carboxylate

C17H16FNO5S — CID 67233533

IUPACmethyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-5-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)CNC(=O)c1sc(-c2ccc(F)cc2)cc1C(=O)OC
InChIInChI=1S/C17H16FNO5S/c1-3-24-14(20)9-19-16(21)15-12(17(22)23-2)8-13(25-15)10-4-6-11(18)7-5-10/h4-8H,3,9H2,1-2H3,(H,19,21)
InChIKeyKTOTVIQOQMATPD-UHFFFAOYSA-N
MW365.38 g/mol
LogP2.63
Rot. Bonds6

About methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-5-(4-fluorophenyl)thiophene-3-carboxylate

methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-5-(4-fluorophenyl)thiophene-3-carboxylate (PubChem CID 67233533) has the molecular formula C17H16FNO5S and a molecular weight of 365.38 g/mol. Its IUPAC name is methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-5-(4-fluorophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-5-(4-fluorophenyl)thiophene-3-carboxylate
PubChem CID67233533
Molecular FormulaC17H16FNO5S
Molecular Weight365.38 g/mol
Exact Mass365.07
IUPAC Namemethyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-5-(4-fluorophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)CNC(=O)c1sc(-c2ccc(F)cc2)cc1C(=O)OC
InChIInChI=1S/C17H16FNO5S/c1-3-24-14(20)9-19-16(21)15-12(17(22)23-2)8-13(25-15)10-4-6-11(18)7-5-10/h4-8H,3,9H2,1-2H3,(H,19,21)
InChIKeyKTOTVIQOQMATPD-UHFFFAOYSA-N
XLogP2.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-5-(4-fluorophenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-5-(4-fluorophenyl)thiophene-3-carboxylate (CID 67233533) is methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-5-(4-fluorophenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-5-(4-fluorophenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-5-(4-fluorophenyl)thiophene-3-carboxylate is CCOC(=O)CNC(=O)c1sc(-c2ccc(F)cc2)cc1C(=O)OC.
What is the InChIKey of methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-5-(4-fluorophenyl)thiophene-3-carboxylate?
The InChIKey is KTOTVIQOQMATPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO5S/c1-3-24-14(20)9-19-16(21)15-12(17(22)23-2)8-13(25-15)10-4-6-11(18)7-5-10/h4-8H,3,9H2,1-2H3,(H,19,21).
What are the key properties of methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-5-(4-fluorophenyl)thiophene-3-carboxylate?
methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-5-(4-fluorophenyl)thiophene-3-carboxylate has a molecular weight of 365.38 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-ethoxy-2-oxoethyl)carbamoyl]-5-(4-fluorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 67233533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).