2-[[2-[2-[(3-carboxy-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylic acid

C28H24N2O7S2 — CID 46210702

IUPAC2-[[2-[2-[(3-carboxy-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)COCC(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)O)c(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C28H24N2O7S2/c1-15-21(17-9-5-3-6-10-17)23(27(33)34)25(38-15)29-19(31)13-37-14-20(32)30-26-24(28(35)36)22(16(2)39-26)18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36)
InChIKeyYRAXZWXMCXZZQV-UHFFFAOYSA-N
MW564.64 g/mol
LogP5.75
Rot. Bonds10

About 2-[[2-[2-[(3-carboxy-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylic acid

2-[[2-[2-[(3-carboxy-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylic acid (PubChem CID 46210702) has the molecular formula C28H24N2O7S2 and a molecular weight of 564.64 g/mol. Its IUPAC name is 2-[[2-[2-[(3-carboxy-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[2-[(3-carboxy-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylic acid
PubChem CID46210702
Molecular FormulaC28H24N2O7S2
Molecular Weight564.64 g/mol
Exact Mass564.10
IUPAC Name2-[[2-[2-[(3-carboxy-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)COCC(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)O)c(C(=O)O)c1-c1ccccc1
InChIInChI=1S/C28H24N2O7S2/c1-15-21(17-9-5-3-6-10-17)23(27(33)34)25(38-15)29-19(31)13-37-14-20(32)30-26-24(28(35)36)22(16(2)39-26)18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36)
InChIKeyYRAXZWXMCXZZQV-UHFFFAOYSA-N
XLogP5.75
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze 2-[[2-[2-[(3-carboxy-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]acetyl]amino]-5-methyl-4-pyridin-3-ylthiophene-3-carboxylic acid
CID 25141450
methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 22197550
methyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 1225581
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
2-benzamido-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylic acid
CID 139391539
[2-[(3-ethoxycarbonyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55944434
ethyl 2-(2,2-dimethylpropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 733884
N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)-2-phenoxyacetamide
CID 1246602
methyl 5-methyl-4-phenyl-2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]thiophene-3-carboxylate
CID 17379565
methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 19226325
methyl 4-(3-chlorophenyl)-2-[(2-methoxyacetyl)amino]-5-methylthiophene-3-carboxylate
CID 19226428
ethyl 5-methyl-2-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8896186

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(3-carboxy-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylic acid?
The IUPAC name of 2-[[2-[2-[(3-carboxy-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylic acid (CID 46210702) is 2-[[2-[2-[(3-carboxy-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[2-[2-[(3-carboxy-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[[2-[2-[(3-carboxy-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylic acid is Cc1sc(NC(=O)COCC(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)O)c(C(=O)O)c1-c1ccccc1.
What is the InChIKey of 2-[[2-[2-[(3-carboxy-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylic acid?
The InChIKey is YRAXZWXMCXZZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O7S2/c1-15-21(17-9-5-3-6-10-17)23(27(33)34)25(38-15)29-19(31)13-37-14-20(32)30-26-24(28(35)36)22(16(2)39-26)18-11-7-4-8-12-18/h3-12H,13-14H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36).
What are the key properties of 2-[[2-[2-[(3-carboxy-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylic acid?
2-[[2-[2-[(3-carboxy-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylic acid has a molecular weight of 564.64 g/mol, XLogP of 5.75, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(3-carboxy-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylic acid is sourced from PubChem (CID 46210702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).