2-[[3-(furan-3-yl)benzoyl]amino]-5-methyl-4-thiophen-2-ylthiophene-3-carboxylic acid

C21H15NO4S2 — CID 66680342

IUPAC2-[[3-(furan-3-yl)benzoyl]amino]-5-methyl-4-thiophen-2-ylthiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)c2cccc(-c3ccoc3)c2)c(C(=O)O)c1-c1cccs1
InChIInChI=1S/C21H15NO4S2/c1-12-17(16-6-3-9-27-16)18(21(24)25)20(28-12)22-19(23)14-5-2-4-13(10-14)15-7-8-26-11-15/h2-11H,1H3,(H,22,23)(H,24,25)
InChIKeyCOHJKIGNJMJIBQ-UHFFFAOYSA-N
MW409.49 g/mol
LogP6.00
Rot. Bonds5

About 2-[[3-(furan-3-yl)benzoyl]amino]-5-methyl-4-thiophen-2-ylthiophene-3-carboxylic acid

2-[[3-(furan-3-yl)benzoyl]amino]-5-methyl-4-thiophen-2-ylthiophene-3-carboxylic acid (PubChem CID 66680342) has the molecular formula C21H15NO4S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[[3-(furan-3-yl)benzoyl]amino]-5-methyl-4-thiophen-2-ylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(furan-3-yl)benzoyl]amino]-5-methyl-4-thiophen-2-ylthiophene-3-carboxylic acid
PubChem CID66680342
Molecular FormulaC21H15NO4S2
Molecular Weight409.49 g/mol
Exact Mass409.04
IUPAC Name2-[[3-(furan-3-yl)benzoyl]amino]-5-methyl-4-thiophen-2-ylthiophene-3-carboxylic acid
SMILESCc1sc(NC(=O)c2cccc(-c3ccoc3)c2)c(C(=O)O)c1-c1cccs1
InChIInChI=1S/C21H15NO4S2/c1-12-17(16-6-3-9-27-16)18(21(24)25)20(28-12)22-19(23)14-5-2-4-13(10-14)15-7-8-26-11-15/h2-11H,1H3,(H,22,23)(H,24,25)
InChIKeyCOHJKIGNJMJIBQ-UHFFFAOYSA-N
XLogP6.00
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzamido-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylic acid
CID 139391539
5-methyl-4-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxamide
CID 55571774
(2S,3S)-2-[[3-(furan-3-yl)benzoyl]amino]-3-methylpentanoic acid
CID 120517399
N-(4-morpholin-4-ylphenyl)-3-thiophen-2-ylbenzamide
CID 117093174
4-(3,5-dimethyl-4-thiophen-2-ylphenyl)-2,6-dimethylbenzoic acid
CID 141257955
1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide
CID 4144857
ethyl 3-thiophen-2-ylbenzoate
CID 162653930
ethyl 2-[[3-(difluoromethoxy)benzoyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 4765795
N-(4-bromophenyl)-3-thiophen-2-ylbenzamide
CID 4862004
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
1-[[3-(furan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120512717
N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]-3-(furan-3-yl)benzamide
CID 97082127

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(furan-3-yl)benzoyl]amino]-5-methyl-4-thiophen-2-ylthiophene-3-carboxylic acid?
The IUPAC name of 2-[[3-(furan-3-yl)benzoyl]amino]-5-methyl-4-thiophen-2-ylthiophene-3-carboxylic acid (CID 66680342) is 2-[[3-(furan-3-yl)benzoyl]amino]-5-methyl-4-thiophen-2-ylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[3-(furan-3-yl)benzoyl]amino]-5-methyl-4-thiophen-2-ylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[[3-(furan-3-yl)benzoyl]amino]-5-methyl-4-thiophen-2-ylthiophene-3-carboxylic acid is Cc1sc(NC(=O)c2cccc(-c3ccoc3)c2)c(C(=O)O)c1-c1cccs1.
What is the InChIKey of 2-[[3-(furan-3-yl)benzoyl]amino]-5-methyl-4-thiophen-2-ylthiophene-3-carboxylic acid?
The InChIKey is COHJKIGNJMJIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4S2/c1-12-17(16-6-3-9-27-16)18(21(24)25)20(28-12)22-19(23)14-5-2-4-13(10-14)15-7-8-26-11-15/h2-11H,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[3-(furan-3-yl)benzoyl]amino]-5-methyl-4-thiophen-2-ylthiophene-3-carboxylic acid?
2-[[3-(furan-3-yl)benzoyl]amino]-5-methyl-4-thiophen-2-ylthiophene-3-carboxylic acid has a molecular weight of 409.49 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(furan-3-yl)benzoyl]amino]-5-methyl-4-thiophen-2-ylthiophene-3-carboxylic acid is sourced from PubChem (CID 66680342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).