3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid

C20H16ClN3O4S — CID 59693126

IUPAC3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid
SMILESC/C(=N\NC(=O)c1ccc(C(=O)O)cc1N)c1csc(-c2ccc(Cl)cc2)c1O
InChIInChI=1S/C20H16ClN3O4S/c1-10(15-9-29-18(17(15)25)11-2-5-13(21)6-3-11)23-24-19(26)14-7-4-12(20(27)28)8-16(14)22/h2-9,25H,22H2,1H3,(H,24,26)(H,27,28)/b23-10+
InChIKeyDQRGGGQVEYECSC-AUEPDCJTSA-N
MW429.89 g/mol
LogP4.21
Rot. Bonds5

About 3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid

3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid (PubChem CID 59693126) has the molecular formula C20H16ClN3O4S and a molecular weight of 429.89 g/mol. Its IUPAC name is 3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid
PubChem CID59693126
Molecular FormulaC20H16ClN3O4S
Molecular Weight429.89 g/mol
Exact Mass429.06
IUPAC Name3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid
SMILESC/C(=N\NC(=O)c1ccc(C(=O)O)cc1N)c1csc(-c2ccc(Cl)cc2)c1O
InChIInChI=1S/C20H16ClN3O4S/c1-10(15-9-29-18(17(15)25)11-2-5-13(21)6-3-11)23-24-19(26)14-7-4-12(20(27)28)8-16(14)22/h2-9,25H,22H2,1H3,(H,24,26)(H,27,28)/b23-10+
InChIKeyDQRGGGQVEYECSC-AUEPDCJTSA-N
XLogP4.21
TPSA125.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid?
The IUPAC name of 3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid (CID 59693126) is 3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid?
The canonical SMILES for 3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid is C/C(=N\NC(=O)c1ccc(C(=O)O)cc1N)c1csc(-c2ccc(Cl)cc2)c1O.
What is the InChIKey of 3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid?
The InChIKey is DQRGGGQVEYECSC-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H16ClN3O4S/c1-10(15-9-29-18(17(15)25)11-2-5-13(21)6-3-11)23-24-19(26)14-7-4-12(20(27)28)8-16(14)22/h2-9,25H,22H2,1H3,(H,24,26)(H,27,28)/b23-10+.
What are the key properties of 3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid?
3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid has a molecular weight of 429.89 g/mol, XLogP of 4.21, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid is sourced from PubChem (CID 59693126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).