2-[[3-amino-4-cyano-5-(4-methylanilino)thiophene-2-carbonyl]amino]benzoic acid

C20H16N4O3S — CID 23832855

IUPAC2-[[3-amino-4-cyano-5-(4-methylanilino)thiophene-2-carbonyl]amino]benzoic acid
SMILESCc1ccc(Nc2sc(C(=O)Nc3ccccc3C(=O)O)c(N)c2C#N)cc1
InChIInChI=1S/C20H16N4O3S/c1-11-6-8-12(9-7-11)23-19-14(10-21)16(22)17(28-19)18(25)24-15-5-3-2-4-13(15)20(26)27/h2-9,23H,22H2,1H3,(H,24,25)(H,26,27)
InChIKeyGTRMGMMHYLNDEI-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.20
Rot. Bonds5

About 2-[[3-amino-4-cyano-5-(4-methylanilino)thiophene-2-carbonyl]amino]benzoic acid

2-[[3-amino-4-cyano-5-(4-methylanilino)thiophene-2-carbonyl]amino]benzoic acid (PubChem CID 23832855) has the molecular formula C20H16N4O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[[3-amino-4-cyano-5-(4-methylanilino)thiophene-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-amino-4-cyano-5-(4-methylanilino)thiophene-2-carbonyl]amino]benzoic acid
PubChem CID23832855
Molecular FormulaC20H16N4O3S
Molecular Weight392.44 g/mol
Exact Mass392.09
IUPAC Name2-[[3-amino-4-cyano-5-(4-methylanilino)thiophene-2-carbonyl]amino]benzoic acid
SMILESCc1ccc(Nc2sc(C(=O)Nc3ccccc3C(=O)O)c(N)c2C#N)cc1
InChIInChI=1S/C20H16N4O3S/c1-11-6-8-12(9-7-11)23-19-14(10-21)16(22)17(28-19)18(25)24-15-5-3-2-4-13(15)20(26)27/h2-9,23H,22H2,1H3,(H,24,25)(H,26,27)
InChIKeyGTRMGMMHYLNDEI-UHFFFAOYSA-N
XLogP4.20
TPSA128.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_B(12)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-4-cyano-5-(4-methylanilino)thiophene-2-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[3-amino-4-cyano-5-(4-methylanilino)thiophene-2-carbonyl]amino]benzoic acid (CID 23832855) is 2-[[3-amino-4-cyano-5-(4-methylanilino)thiophene-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-amino-4-cyano-5-(4-methylanilino)thiophene-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-amino-4-cyano-5-(4-methylanilino)thiophene-2-carbonyl]amino]benzoic acid is Cc1ccc(Nc2sc(C(=O)Nc3ccccc3C(=O)O)c(N)c2C#N)cc1.
What is the InChIKey of 2-[[3-amino-4-cyano-5-(4-methylanilino)thiophene-2-carbonyl]amino]benzoic acid?
The InChIKey is GTRMGMMHYLNDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S/c1-11-6-8-12(9-7-11)23-19-14(10-21)16(22)17(28-19)18(25)24-15-5-3-2-4-13(15)20(26)27/h2-9,23H,22H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[3-amino-4-cyano-5-(4-methylanilino)thiophene-2-carbonyl]amino]benzoic acid?
2-[[3-amino-4-cyano-5-(4-methylanilino)thiophene-2-carbonyl]amino]benzoic acid has a molecular weight of 392.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-4-cyano-5-(4-methylanilino)thiophene-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 23832855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).