(4-carbamimidoyl-2-fluorophenyl) 5-[3-[2-(1,2-dihydrotriazet-4-yl)ethylamino]-2,2-dimethyl-3-oxopropyl]thiophene-2-carboxylate

C20H23FN6O3S — CID 90070246

IUPAC(4-carbamimidoyl-2-fluorophenyl) 5-[3-[2-(1,2-dihydrotriazet-4-yl)ethylamino]-2,2-dimethyl-3-oxopropyl]thiophene-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)(C)C(=O)NCCc3n[nH][nH]3)s2)c(F)c1
InChIInChI=1S/C20H23FN6O3S/c1-20(2,19(29)24-8-7-16-25-27-26-16)10-12-4-6-15(31-12)18(28)30-14-5-3-11(17(22)23)9-13(14)21/h3-6,9,27H,7-8,10H2,1-2H3,(H3,22,23)(H,24,29)(H,25,26)
InChIKeyLFCVDDSPVSXNFB-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.37
Rot. Bonds9

About (4-carbamimidoyl-2-fluorophenyl) 5-[3-[2-(1,2-dihydrotriazet-4-yl)ethylamino]-2,2-dimethyl-3-oxopropyl]thiophene-2-carboxylate

(4-carbamimidoyl-2-fluorophenyl) 5-[3-[2-(1,2-dihydrotriazet-4-yl)ethylamino]-2,2-dimethyl-3-oxopropyl]thiophene-2-carboxylate (PubChem CID 90070246) has the molecular formula C20H23FN6O3S and a molecular weight of 446.51 g/mol. Its IUPAC name is (4-carbamimidoyl-2-fluorophenyl) 5-[3-[2-(1,2-dihydrotriazet-4-yl)ethylamino]-2,2-dimethyl-3-oxopropyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name(4-carbamimidoyl-2-fluorophenyl) 5-[3-[2-(1,2-dihydrotriazet-4-yl)ethylamino]-2,2-dimethyl-3-oxopropyl]thiophene-2-carboxylate
PubChem CID90070246
Molecular FormulaC20H23FN6O3S
Molecular Weight446.51 g/mol
Exact Mass446.15
IUPAC Name(4-carbamimidoyl-2-fluorophenyl) 5-[3-[2-(1,2-dihydrotriazet-4-yl)ethylamino]-2,2-dimethyl-3-oxopropyl]thiophene-2-carboxylate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)(C)C(=O)NCCc3n[nH][nH]3)s2)c(F)c1
InChIInChI=1S/C20H23FN6O3S/c1-20(2,19(29)24-8-7-16-25-27-26-16)10-12-4-6-15(31-12)18(28)30-14-5-3-11(17(22)23)9-13(14)21/h3-6,9,27H,7-8,10H2,1-2H3,(H3,22,23)(H,24,29)(H,25,26)
InChIKeyLFCVDDSPVSXNFB-UHFFFAOYSA-N
XLogP2.37
TPSA149.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

5-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]-2-hydroxybenzenecarboperoxoic acid
CID 118909045
(4-carbamimidoyl-2-fluorophenyl) 5-[2-ethyl-2-(2,2,2-trifluoroacetyl)oxycarbonylbutyl]thiophene-2-carboxylate
CID 90018606
3-[[2-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]-2-ethylbutanoyl]amino]-5-methoxycarbonylbenzoic acid;2,2,2-trifluoroacetic acid
CID 169428279
(2R)-2-[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]propanoylamino]butanedioic acid
CID 53242119
1-[[3-[5-(4-carbamimidoyl-2-phosphanylphenoxy)carbonylthiophen-2-yl]-2,2-dimethylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 155107156
1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl]pyrrole-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 90106657
(2S)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-hydroxypropanoic acid;2,2,2-trifluoroacetic acid
CID 74983039
(4-carbamimidoyl-2-fluorophenyl) 4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carboxylate
CID 90106153
(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
(2R)-2-[[3-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpropanoyl]amino]-3-sulfopropanoic acid;2,2,2-trifluoroacetic acid
CID 74983048
(2S)-2-[2-[1-[[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]methyl-methylamino]cyclopentyl]-2-oxoethyl]butanedioic acid
CID 159853910
3-[[(2R)-1-[5-(4-carbamimidoyl-2-fluorophenoxy)carbonylthiophen-2-yl]-2-methylpyrrolidine-2-carbonyl]-(carboxymethyl)amino]propanoic acid
CID 159765996

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoyl-2-fluorophenyl) 5-[3-[2-(1,2-dihydrotriazet-4-yl)ethylamino]-2,2-dimethyl-3-oxopropyl]thiophene-2-carboxylate?
The IUPAC name of (4-carbamimidoyl-2-fluorophenyl) 5-[3-[2-(1,2-dihydrotriazet-4-yl)ethylamino]-2,2-dimethyl-3-oxopropyl]thiophene-2-carboxylate (CID 90070246) is (4-carbamimidoyl-2-fluorophenyl) 5-[3-[2-(1,2-dihydrotriazet-4-yl)ethylamino]-2,2-dimethyl-3-oxopropyl]thiophene-2-carboxylate.
What is the SMILES notation for (4-carbamimidoyl-2-fluorophenyl) 5-[3-[2-(1,2-dihydrotriazet-4-yl)ethylamino]-2,2-dimethyl-3-oxopropyl]thiophene-2-carboxylate?
The canonical SMILES for (4-carbamimidoyl-2-fluorophenyl) 5-[3-[2-(1,2-dihydrotriazet-4-yl)ethylamino]-2,2-dimethyl-3-oxopropyl]thiophene-2-carboxylate is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(CC(C)(C)C(=O)NCCc3n[nH][nH]3)s2)c(F)c1.
What is the InChIKey of (4-carbamimidoyl-2-fluorophenyl) 5-[3-[2-(1,2-dihydrotriazet-4-yl)ethylamino]-2,2-dimethyl-3-oxopropyl]thiophene-2-carboxylate?
The InChIKey is LFCVDDSPVSXNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O3S/c1-20(2,19(29)24-8-7-16-25-27-26-16)10-12-4-6-15(31-12)18(28)30-14-5-3-11(17(22)23)9-13(14)21/h3-6,9,27H,7-8,10H2,1-2H3,(H3,22,23)(H,24,29)(H,25,26).
What are the key properties of (4-carbamimidoyl-2-fluorophenyl) 5-[3-[2-(1,2-dihydrotriazet-4-yl)ethylamino]-2,2-dimethyl-3-oxopropyl]thiophene-2-carboxylate?
(4-carbamimidoyl-2-fluorophenyl) 5-[3-[2-(1,2-dihydrotriazet-4-yl)ethylamino]-2,2-dimethyl-3-oxopropyl]thiophene-2-carboxylate has a molecular weight of 446.51 g/mol, XLogP of 2.37, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoyl-2-fluorophenyl) 5-[3-[2-(1,2-dihydrotriazet-4-yl)ethylamino]-2,2-dimethyl-3-oxopropyl]thiophene-2-carboxylate is sourced from PubChem (CID 90070246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).