ethyl 4-cyclopropyl-2-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate

C21H22FNO5S — CID 8552784

IUPACethyl 4-cyclopropyl-2-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C21H22FNO5S/c1-2-27-21(26)19-16(14-6-7-14)12-29-20(19)23-17(24)11-28-18(25)10-5-13-3-8-15(22)9-4-13/h3-4,8-9,12,14H,2,5-7,10-11H2,1H3,(H,23,24)
InChIKeyUBIRYCMAZPGDSN-UHFFFAOYSA-N
MW419.47 g/mol
LogP4.06
Rot. Bonds9

About ethyl 4-cyclopropyl-2-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate

ethyl 4-cyclopropyl-2-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate (PubChem CID 8552784) has the molecular formula C21H22FNO5S and a molecular weight of 419.47 g/mol. Its IUPAC name is ethyl 4-cyclopropyl-2-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopropyl-2-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
PubChem CID8552784
Molecular FormulaC21H22FNO5S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Nameethyl 4-cyclopropyl-2-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C21H22FNO5S/c1-2-27-21(26)19-16(14-6-7-14)12-29-20(19)23-17(24)11-28-18(25)10-5-13-3-8-15(22)9-4-13/h3-4,8-9,12,14H,2,5-7,10-11H2,1H3,(H,23,24)
InChIKeyUBIRYCMAZPGDSN-UHFFFAOYSA-N
XLogP4.06
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-cyclopropyl-2-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopropyl-2-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-cyclopropyl-2-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate (CID 8552784) is ethyl 4-cyclopropyl-2-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-cyclopropyl-2-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-cyclopropyl-2-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CCc1ccc(F)cc1.
What is the InChIKey of ethyl 4-cyclopropyl-2-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is UBIRYCMAZPGDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO5S/c1-2-27-21(26)19-16(14-6-7-14)12-29-20(19)23-17(24)11-28-18(25)10-5-13-3-8-15(22)9-4-13/h3-4,8-9,12,14H,2,5-7,10-11H2,1H3,(H,23,24).
What are the key properties of ethyl 4-cyclopropyl-2-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate?
ethyl 4-cyclopropyl-2-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 419.47 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopropyl-2-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 8552784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).