6-chloro-1-(3,4-dihydroxybenzoyl)-3-(thiophene-2-carbonyl)-3,4-dihydroquinolin-2-one

C21H14ClNO5S — CID 139623149

IUPAC6-chloro-1-(3,4-dihydroxybenzoyl)-3-(thiophene-2-carbonyl)-3,4-dihydroquinolin-2-one
SMILESO=C(c1cccs1)C1Cc2cc(Cl)ccc2N(C(=O)c2ccc(O)c(O)c2)C1=O
InChIInChI=1S/C21H14ClNO5S/c22-13-4-5-15-12(8-13)9-14(19(26)18-2-1-7-29-18)21(28)23(15)20(27)11-3-6-16(24)17(25)10-11/h1-8,10,14,24-25H,9H2
InChIKeyTWPMJBAYLINBJL-UHFFFAOYSA-N
MW427.87 g/mol
LogP4.04
Rot. Bonds3

About 6-chloro-1-(3,4-dihydroxybenzoyl)-3-(thiophene-2-carbonyl)-3,4-dihydroquinolin-2-one

6-chloro-1-(3,4-dihydroxybenzoyl)-3-(thiophene-2-carbonyl)-3,4-dihydroquinolin-2-one (PubChem CID 139623149) has the molecular formula C21H14ClNO5S and a molecular weight of 427.87 g/mol. Its IUPAC name is 6-chloro-1-(3,4-dihydroxybenzoyl)-3-(thiophene-2-carbonyl)-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-chloro-1-(3,4-dihydroxybenzoyl)-3-(thiophene-2-carbonyl)-3,4-dihydroquinolin-2-one
PubChem CID139623149
Molecular FormulaC21H14ClNO5S
Molecular Weight427.87 g/mol
Exact Mass427.03
IUPAC Name6-chloro-1-(3,4-dihydroxybenzoyl)-3-(thiophene-2-carbonyl)-3,4-dihydroquinolin-2-one
SMILESO=C(c1cccs1)C1Cc2cc(Cl)ccc2N(C(=O)c2ccc(O)c(O)c2)C1=O
InChIInChI=1S/C21H14ClNO5S/c22-13-4-5-15-12(8-13)9-14(19(26)18-2-1-7-29-18)21(28)23(15)20(27)11-3-6-16(24)17(25)10-11/h1-8,10,14,24-25H,9H2
InChIKeyTWPMJBAYLINBJL-UHFFFAOYSA-N
XLogP4.04
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(3,4-dihydroxybenzoyl)-3-(thiophene-2-carbonyl)-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-chloro-1-(3,4-dihydroxybenzoyl)-3-(thiophene-2-carbonyl)-3,4-dihydroquinolin-2-one (CID 139623149) is 6-chloro-1-(3,4-dihydroxybenzoyl)-3-(thiophene-2-carbonyl)-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-chloro-1-(3,4-dihydroxybenzoyl)-3-(thiophene-2-carbonyl)-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-chloro-1-(3,4-dihydroxybenzoyl)-3-(thiophene-2-carbonyl)-3,4-dihydroquinolin-2-one is O=C(c1cccs1)C1Cc2cc(Cl)ccc2N(C(=O)c2ccc(O)c(O)c2)C1=O.
What is the InChIKey of 6-chloro-1-(3,4-dihydroxybenzoyl)-3-(thiophene-2-carbonyl)-3,4-dihydroquinolin-2-one?
The InChIKey is TWPMJBAYLINBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO5S/c22-13-4-5-15-12(8-13)9-14(19(26)18-2-1-7-29-18)21(28)23(15)20(27)11-3-6-16(24)17(25)10-11/h1-8,10,14,24-25H,9H2.
What are the key properties of 6-chloro-1-(3,4-dihydroxybenzoyl)-3-(thiophene-2-carbonyl)-3,4-dihydroquinolin-2-one?
6-chloro-1-(3,4-dihydroxybenzoyl)-3-(thiophene-2-carbonyl)-3,4-dihydroquinolin-2-one has a molecular weight of 427.87 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(3,4-dihydroxybenzoyl)-3-(thiophene-2-carbonyl)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 139623149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).