2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid

C18H20N2O6S2 — CID 24859424

IUPAC2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(NC(=O)CCCCC(=O)Nc2sc(C)cc2C(=O)O)s1
InChIInChI=1S/C18H20N2O6S2/c1-9-7-11(17(23)24)15(27-9)19-13(21)5-3-4-6-14(22)20-16-12(18(25)26)8-10(2)28-16/h7-8H,3-6H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)
InChIKeyIZOJZNVTBWLONZ-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.96
Rot. Bonds9

About 2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid

2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid (PubChem CID 24859424) has the molecular formula C18H20N2O6S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid
PubChem CID24859424
Molecular FormulaC18H20N2O6S2
Molecular Weight424.50 g/mol
Exact Mass424.08
IUPAC Name2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(NC(=O)CCCCC(=O)Nc2sc(C)cc2C(=O)O)s1
InChIInChI=1S/C18H20N2O6S2/c1-9-7-11(17(23)24)15(27-9)19-13(21)5-3-4-6-14(22)20-16-12(18(25)26)8-10(2)28-16/h7-8H,3-6H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)
InChIKeyIZOJZNVTBWLONZ-UHFFFAOYSA-N
XLogP3.96
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid with MolForge

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Related Compounds

2-(hexanoylamino)-5-methylthiophene-3-carboxylic acid
CID 63615671
2-(3-cyclopentylpropanoylamino)-5-methylthiophene-3-carboxylic acid
CID 63614356
6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid
CID 63618723
2-[3-(4-fluorophenyl)propanoylamino]-5-methylthiophene-3-carboxylic acid
CID 63614206
2-(carbamoylamino)-5-methylthiophene-3-carboxylic acid
CID 63617341
2-(methoxycarbonylamino)-5-methylthiophene-3-carboxylic acid
CID 63617172
2-[[2-(cyanomethylsulfanyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid
CID 55249535
2-[[2-(3,4-dichlorophenyl)acetyl]amino]-5-methylthiophene-3-carboxylic acid
CID 63616145
4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 831651
5-methyl-2-[[2-(2-methylphenyl)sulfanylacetyl]amino]thiophene-3-carboxylic acid
CID 63172490
5-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]thiophene-3-carboxylic acid
CID 63615175
2-[[2-(butanoylamino)-5-methylthiophene-3-carbonyl]amino]butanoic acid
CID 82033430

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid?
The IUPAC name of 2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid (CID 24859424) is 2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid is Cc1cc(C(=O)O)c(NC(=O)CCCCC(=O)Nc2sc(C)cc2C(=O)O)s1.
What is the InChIKey of 2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid?
The InChIKey is IZOJZNVTBWLONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S2/c1-9-7-11(17(23)24)15(27-9)19-13(21)5-3-4-6-14(22)20-16-12(18(25)26)8-10(2)28-16/h7-8H,3-6H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26).
What are the key properties of 2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid?
2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of 3.96, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3-carboxy-5-methylthiophen-2-yl)amino]-6-oxohexanoyl]amino]-5-methylthiophene-3-carboxylic acid is sourced from PubChem (CID 24859424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).