4-(4-chlorophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid

C17H12ClNO3S2 — CID 67224690

IUPAC4-(4-chlorophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccsc1C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C17H12ClNO3S2/c1-9-6-7-23-14(9)15(20)19-16-13(17(21)22)12(8-24-16)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,19,20)(H,21,22)
InChIKeyXDGOMLARDHIJNO-UHFFFAOYSA-N
MW377.87 g/mol
LogP5.39
Rot. Bonds4

About 4-(4-chlorophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 67224690) has the molecular formula C17H12ClNO3S2 and a molecular weight of 377.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID67224690
Molecular FormulaC17H12ClNO3S2
Molecular Weight377.87 g/mol
Exact Mass376.99
IUPAC Name4-(4-chlorophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccsc1C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C17H12ClNO3S2/c1-9-6-7-23-14(9)15(20)19-16-13(17(21)22)12(8-24-16)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,19,20)(H,21,22)
InChIKeyXDGOMLARDHIJNO-UHFFFAOYSA-N
XLogP5.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.87
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 67224690) is 4-(4-chlorophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid is Cc1ccsc1C(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 4-(4-chlorophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is XDGOMLARDHIJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3S2/c1-9-6-7-23-14(9)15(20)19-16-13(17(21)22)12(8-24-16)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-(4-chlorophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 377.87 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 67224690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).