2-[2-[[3-(1-benzofuran-2-carbonyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;2-[4-[2-[[5-methyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenoxy]acetic acid

C42H35F3N2O11S4 — CID 158282692

IUPAC2-[2-[[3-(1-benzofuran-2-carbonyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;2-[4-[2-[[5-methyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenoxy]acetic acid
SMILESCCc1cc(C(=O)c2cc3ccccc3o2)c(NC(=O)CSCC(=O)O)s1.Cc1cc(C(=O)c2ccc(OC(F)(F)F)cc2)c(NC(=O)CSc2ccc(OCC(=O)O)cc2)s1
InChIInChI=1S/C23H18F3NO6S2.C19H17NO5S2/c1-13-10-18(21(31)14-2-4-16(5-3-14)33-23(24,25)26)22(35-13)27-19(28)12-34-17-8-6-15(7-9-17)32-11-20(29)30;1-2-12-8-13(19(27-12)20-16(21)9-26-10-17(22)23)18(24)15-7-11-5-3-4-6-14(11)25-15/h2-10H,11-12H2,1H3,(H,27,28)(H,29,30);3-8H,2,9-10H2,1H3,(H,20,21)(H,22,23)
InChIKeyGKKCMUFNNJOEHS-UHFFFAOYSA-N
MW929.01 g/mol
LogP9.42
Rot. Bonds18

About 2-[2-[[3-(1-benzofuran-2-carbonyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;2-[4-[2-[[5-methyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenoxy]acetic acid

2-[2-[[3-(1-benzofuran-2-carbonyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;2-[4-[2-[[5-methyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenoxy]acetic acid (PubChem CID 158282692) has the molecular formula C42H35F3N2O11S4 and a molecular weight of 929.01 g/mol. Its IUPAC name is 2-[2-[[3-(1-benzofuran-2-carbonyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;2-[4-[2-[[5-methyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(1-benzofuran-2-carbonyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;2-[4-[2-[[5-methyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenoxy]acetic acid
PubChem CID158282692
Molecular FormulaC42H35F3N2O11S4
Molecular Weight929.01 g/mol
Exact Mass928.11
IUPAC Name2-[2-[[3-(1-benzofuran-2-carbonyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;2-[4-[2-[[5-methyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenoxy]acetic acid
SMILESCCc1cc(C(=O)c2cc3ccccc3o2)c(NC(=O)CSCC(=O)O)s1.Cc1cc(C(=O)c2ccc(OC(F)(F)F)cc2)c(NC(=O)CSc2ccc(OCC(=O)O)cc2)s1
InChIInChI=1S/C23H18F3NO6S2.C19H17NO5S2/c1-13-10-18(21(31)14-2-4-16(5-3-14)33-23(24,25)26)22(35-13)27-19(28)12-34-17-8-6-15(7-9-17)32-11-20(29)30;1-2-12-8-13(19(27-12)20-16(21)9-26-10-17(22)23)18(24)15-7-11-5-3-4-6-14(11)25-15/h2-10H,11-12H2,1H3,(H,27,28)(H,29,30);3-8H,2,9-10H2,1H3,(H,20,21)(H,22,23)
InChIKeyGKKCMUFNNJOEHS-UHFFFAOYSA-N
XLogP9.42
TPSA198.54 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.01
LogP ≤ 59.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-[2-[[3-(1-benzofuran-2-carbonyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;2-[4-[2-[[5-methyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenoxy]acetic acid with MolForge

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Related Compounds

2-[2-[[5-ethyl-3-[3-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 59233522
2-[4-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-4-oxobutyl]sulfanylacetic acid
CID 69186188
(2S)-2-[[2-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]amino]butanoic acid
CID 59233467
N-[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]-2-phenoxyacetamide
CID 2814367
2-[2-[[5-ethyl-3-[4-[4-(fluoromethyl)phenyl]benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 69193124
2-[2-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569937
2-[1-[[5-ethyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-methyl-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 59233523
5-ethyl-2-[[2-(4-ethylphenoxy)acetyl]amino]thiophene-3-carboxylic acid
CID 28858997
ethyl 2-[[2-(4-acetylphenoxy)acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7763780
ethyl 5-ethyl-2-[(2-phenylsulfanylacetyl)carbamothioylamino]thiophene-3-carboxylate
CID 2195901
2-[2-[[5-ethyl-3-(4-methoxybenzoyl)thiophen-2-yl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 59233518
ethyl 5-ethyl-2-[[2-(2-phenoxyacetyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 7696881

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(1-benzofuran-2-carbonyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;2-[4-[2-[[5-methyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-[[3-(1-benzofuran-2-carbonyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;2-[4-[2-[[5-methyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenoxy]acetic acid (CID 158282692) is 2-[2-[[3-(1-benzofuran-2-carbonyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;2-[4-[2-[[5-methyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[3-(1-benzofuran-2-carbonyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;2-[4-[2-[[5-methyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[[3-(1-benzofuran-2-carbonyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;2-[4-[2-[[5-methyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenoxy]acetic acid is CCc1cc(C(=O)c2cc3ccccc3o2)c(NC(=O)CSCC(=O)O)s1.Cc1cc(C(=O)c2ccc(OC(F)(F)F)cc2)c(NC(=O)CSc2ccc(OCC(=O)O)cc2)s1.
What is the InChIKey of 2-[2-[[3-(1-benzofuran-2-carbonyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;2-[4-[2-[[5-methyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenoxy]acetic acid?
The InChIKey is GKKCMUFNNJOEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO6S2.C19H17NO5S2/c1-13-10-18(21(31)14-2-4-16(5-3-14)33-23(24,25)26)22(35-13)27-19(28)12-34-17-8-6-15(7-9-17)32-11-20(29)30;1-2-12-8-13(19(27-12)20-16(21)9-26-10-17(22)23)18(24)15-7-11-5-3-4-6-14(11)25-15/h2-10H,11-12H2,1H3,(H,27,28)(H,29,30);3-8H,2,9-10H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[2-[[3-(1-benzofuran-2-carbonyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;2-[4-[2-[[5-methyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenoxy]acetic acid?
2-[2-[[3-(1-benzofuran-2-carbonyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;2-[4-[2-[[5-methyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenoxy]acetic acid has a molecular weight of 929.01 g/mol, XLogP of 9.42, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(1-benzofuran-2-carbonyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid;2-[4-[2-[[5-methyl-3-[4-(trifluoromethoxy)benzoyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 158282692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).