5-oxo-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid

C22H22N2O4S2 — CID 71798241

IUPAC5-oxo-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid
SMILESO=C(O)CC(CC(=O)Nc1ccc(CC(=O)NCc2cccs2)cc1)c1cccs1
InChIInChI=1S/C22H22N2O4S2/c25-20(23-14-18-3-1-9-29-18)11-15-5-7-17(8-6-15)24-21(26)12-16(13-22(27)28)19-4-2-10-30-19/h1-10,16H,11-14H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyVUCMSRUGTKRNFP-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.26
Rot. Bonds10

About 5-oxo-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid

5-oxo-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid (PubChem CID 71798241) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 5-oxo-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid
PubChem CID71798241
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC Name5-oxo-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid
SMILESO=C(O)CC(CC(=O)Nc1ccc(CC(=O)NCc2cccs2)cc1)c1cccs1
InChIInChI=1S/C22H22N2O4S2/c25-20(23-14-18-3-1-9-29-18)11-15-5-7-17(8-6-15)24-21(26)12-16(13-22(27)28)19-4-2-10-30-19/h1-10,16H,11-14H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyVUCMSRUGTKRNFP-UHFFFAOYSA-N
XLogP4.26
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetamidophenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 9363258
(3R)-5-[(4-fluorophenyl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 100816122
2-(4-hydroxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 78806113
(3R)-5-[(2,5-dimethylfuran-3-yl)methylamino]-5-oxo-3-thiophen-2-ylpentanoic acid
CID 97104963
(3R)-5-(furan-2-ylmethylamino)-5-oxo-3-thiophen-2-ylpentanoic acid
CID 94708709
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
5-(methylamino)-5-oxo-3-thiophen-2-ylpentanoic acid
CID 82128267
2-[4-(1-adamantylcarbamoylamino)phenyl]-N-(thiophen-2-ylmethyl)acetamide
CID 121126857
2-(4-ethoxyphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 17172905
2,2,2-trifluoro-N-[4-[[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]acetamide
CID 108933744
5-oxo-5-[(2-propan-2-ylpyrazol-3-yl)amino]-3-thiophen-2-ylpentanoic acid
CID 91953257
ethyl-[2-(4-ethylanilino)-2-oxoethyl]-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8906112

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid?
The IUPAC name of 5-oxo-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid (CID 71798241) is 5-oxo-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid.
What is the SMILES notation for 5-oxo-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid?
The canonical SMILES for 5-oxo-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid is O=C(O)CC(CC(=O)Nc1ccc(CC(=O)NCc2cccs2)cc1)c1cccs1.
What is the InChIKey of 5-oxo-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid?
The InChIKey is VUCMSRUGTKRNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c25-20(23-14-18-3-1-9-29-18)11-15-5-7-17(8-6-15)24-21(26)12-16(13-22(27)28)19-4-2-10-30-19/h1-10,16H,11-14H2,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 5-oxo-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid?
5-oxo-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid has a molecular weight of 442.56 g/mol, XLogP of 4.26, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]anilino]-3-thiophen-2-ylpentanoic acid is sourced from PubChem (CID 71798241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).