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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Related Compounds

1-(2,4-dichlorophenyl)-3-methyl-4-(thiophene-2-carbonyl)piperazin-2-one
CID 46036548
5-chloro-1-(2-methylbutanoyl)-3-(thiophene-2-carbonyl)-3H-indol-2-one
CID 142844646
N-[5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indol-1-yl]formamide
CID 174687426
2-chloroethyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate
CID 67702358
benzyl 5-chloro-2-oxo-3-(thiophene-2-carbonyl)-3H-indole-1-carboxylate
CID 67701019
(5-chloro-2-ethoxy-2-hydroxy-3H-indol-1-yl)-thiophen-2-ylmethanone
CID 10734728
5-chloro-2-oxo-3-(thiophene-2-carbonyl)-1,3-dihydroindene-1-carboxamide
CID 16638853
1-(3-chloro-2-methylphenyl)-3-methyl-4-(thiophene-2-carbonyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135756434
1,2,3,4-tetrahydroisoquinolin-4-yl(thiophen-2-yl)methanone
CID 116573474
(3S)-5,5-dimethyl-3-(thiophene-2-carbonyl)oxolan-2-one
CID 155934347
(1R,11R,12S,16S)-14-(2,4-dichlorophenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 40937206
5-chloro-1-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9330957

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).