(4-carbamimidoyl-2-fluorophenyl) 5-[2-ethyl-2-(2,2,2-trifluoroacetyl)oxycarbonylbutyl]thiophene-2-carboxylate

C21H20F4N2O5S — CID 90018606

IUPAC(4-carbamimidoyl-2-fluorophenyl) 5-[2-ethyl-2-(2,2,2-trifluoroacetyl)oxycarbonylbutyl]thiophene-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(CC)(CC)C(=O)OC(=O)C(F)(F)F)s2)c(F)c1
InChIInChI=1S/C21H20F4N2O5S/c1-3-20(4-2,18(29)32-19(30)21(23,24)25)10-12-6-8-15(33-12)17(28)31-14-7-5-11(16(26)27)9-13(14)22/h5-9H,3-4,10H2,1-2H3,(H3,26,27)
InChIKeyDQHCKNIOTJKYSQ-UHFFFAOYSA-N
MW488.46 g/mol
LogP4.37
Rot. Bonds8

About (4-carbamimidoyl-2-fluorophenyl) 5-[2-ethyl-2-(2,2,2-trifluoroacetyl)oxycarbonylbutyl]thiophene-2-carboxylate

(4-carbamimidoyl-2-fluorophenyl) 5-[2-ethyl-2-(2,2,2-trifluoroacetyl)oxycarbonylbutyl]thiophene-2-carboxylate (PubChem CID 90018606) has the molecular formula C21H20F4N2O5S and a molecular weight of 488.46 g/mol. Its IUPAC name is (4-carbamimidoyl-2-fluorophenyl) 5-[2-ethyl-2-(2,2,2-trifluoroacetyl)oxycarbonylbutyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name(4-carbamimidoyl-2-fluorophenyl) 5-[2-ethyl-2-(2,2,2-trifluoroacetyl)oxycarbonylbutyl]thiophene-2-carboxylate
PubChem CID90018606
Molecular FormulaC21H20F4N2O5S
Molecular Weight488.46 g/mol
Exact Mass488.10
IUPAC Name(4-carbamimidoyl-2-fluorophenyl) 5-[2-ethyl-2-(2,2,2-trifluoroacetyl)oxycarbonylbutyl]thiophene-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(CC)(CC)C(=O)OC(=O)C(F)(F)F)s2)c(F)c1
InChIInChI=1S/C21H20F4N2O5S/c1-3-20(4-2,18(29)32-19(30)21(23,24)25)10-12-6-8-15(33-12)17(28)31-14-7-5-11(16(26)27)9-13(14)22/h5-9H,3-4,10H2,1-2H3,(H3,26,27)
InChIKeyDQHCKNIOTJKYSQ-UHFFFAOYSA-N
XLogP4.37
TPSA119.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[[2-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]-2-ethylbutanoyl]amino]-5-methoxycarbonylbenzoic acid;2,2,2-trifluoroacetic acid
CID 169428279
1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 90106657
5-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]-2-hydroxybenzenecarboperoxoic acid
CID 118909045
(4-carbamimidoyl-2-fluorophenyl) 5-[3-[2-(1,2-dihydrotriazet-4-yl)ethylamino]-2,2-dimethyl-3-oxopropyl]thiophene-2-carboxylate
CID 90070246
(2S)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
CID 74983039
(2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-sulfopropanoic acid;2,2,2-trifluoroacetic acid
CID 74983048
(2R)-2-[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]propanoylamino]butanedioic acid
CID 53242119
(2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid;(2R)-2-[[3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]butanedioic acid
CID 158669528
3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylfuran-2-yl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
CID 74982947
(4-carbamimidoyl-2-fluorophenyl) 3-ethyl-2H-1,3-benzothiazole-6-carboxylate
CID 175800953
(2S)-2-[2-[1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl-methylamino]cyclopentyl]-2-oxoethyl]butanedioic acid
CID 159853910
(4-carbamimidoyl-2-fluorophenyl) 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate
CID 90106153

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoyl-2-fluorophenyl) 5-[2-ethyl-2-(2,2,2-trifluoroacetyl)oxycarbonylbutyl]thiophene-2-carboxylate?
The IUPAC name of (4-carbamimidoyl-2-fluorophenyl) 5-[2-ethyl-2-(2,2,2-trifluoroacetyl)oxycarbonylbutyl]thiophene-2-carboxylate (CID 90018606) is (4-carbamimidoyl-2-fluorophenyl) 5-[2-ethyl-2-(2,2,2-trifluoroacetyl)oxycarbonylbutyl]thiophene-2-carboxylate.
What is the SMILES notation for (4-carbamimidoyl-2-fluorophenyl) 5-[2-ethyl-2-(2,2,2-trifluoroacetyl)oxycarbonylbutyl]thiophene-2-carboxylate?
The canonical SMILES for (4-carbamimidoyl-2-fluorophenyl) 5-[2-ethyl-2-(2,2,2-trifluoroacetyl)oxycarbonylbutyl]thiophene-2-carboxylate is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(CC)(CC)C(=O)OC(=O)C(F)(F)F)s2)c(F)c1.
What is the InChIKey of (4-carbamimidoyl-2-fluorophenyl) 5-[2-ethyl-2-(2,2,2-trifluoroacetyl)oxycarbonylbutyl]thiophene-2-carboxylate?
The InChIKey is DQHCKNIOTJKYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O5S/c1-3-20(4-2,18(29)32-19(30)21(23,24)25)10-12-6-8-15(33-12)17(28)31-14-7-5-11(16(26)27)9-13(14)22/h5-9H,3-4,10H2,1-2H3,(H3,26,27).
What are the key properties of (4-carbamimidoyl-2-fluorophenyl) 5-[2-ethyl-2-(2,2,2-trifluoroacetyl)oxycarbonylbutyl]thiophene-2-carboxylate?
(4-carbamimidoyl-2-fluorophenyl) 5-[2-ethyl-2-(2,2,2-trifluoroacetyl)oxycarbonylbutyl]thiophene-2-carboxylate has a molecular weight of 488.46 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoyl-2-fluorophenyl) 5-[2-ethyl-2-(2,2,2-trifluoroacetyl)oxycarbonylbutyl]thiophene-2-carboxylate is sourced from PubChem (CID 90018606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).