2-[(2,4-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylic acid

C18H11Cl4NO3S — CID 71027929

IUPAC2-[(2,4-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)C1CC=C(Cl)C=C1Cl
InChIInChI=1S/C18H11Cl4NO3S/c19-8-1-3-10(13(21)5-8)12-7-27-17(15(12)18(25)26)23-16(24)11-4-2-9(20)6-14(11)22/h1-3,5-7,11H,4H2,(H,23,24)(H,25,26)
InChIKeyXNHCWHJBRWGASN-UHFFFAOYSA-N
MW463.17 g/mol
LogP6.62
Rot. Bonds4

About 2-[(2,4-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylic acid

2-[(2,4-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylic acid (PubChem CID 71027929) has the molecular formula C18H11Cl4NO3S and a molecular weight of 463.17 g/mol. Its IUPAC name is 2-[(2,4-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2,4-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylic acid
PubChem CID71027929
Molecular FormulaC18H11Cl4NO3S
Molecular Weight463.17 g/mol
Exact Mass460.92
IUPAC Name2-[(2,4-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)C1CC=C(Cl)C=C1Cl
InChIInChI=1S/C18H11Cl4NO3S/c19-8-1-3-10(13(21)5-8)12-7-27-17(15(12)18(25)26)23-16(24)11-4-2-9(20)6-14(11)22/h1-3,5-7,11H,4H2,(H,23,24)(H,25,26)
InChIKeyXNHCWHJBRWGASN-UHFFFAOYSA-N
XLogP6.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.17
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[(2,4-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[(2,4-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylic acid (CID 71027929) is 2-[(2,4-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(2,4-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(2,4-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylic acid is O=C(O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)C1CC=C(Cl)C=C1Cl.
What is the InChIKey of 2-[(2,4-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylic acid?
The InChIKey is XNHCWHJBRWGASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl4NO3S/c19-8-1-3-10(13(21)5-8)12-7-27-17(15(12)18(25)26)23-16(24)11-4-2-9(20)6-14(11)22/h1-3,5-7,11H,4H2,(H,23,24)(H,25,26).
What are the key properties of 2-[(2,4-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylic acid?
2-[(2,4-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylic acid has a molecular weight of 463.17 g/mol, XLogP of 6.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorocyclohexa-2,4-diene-1-carbonyl)amino]-4-(2,4-dichlorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 71027929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).