3-[[5-(2-chloro-6-methylphenyl)-3-cyclopropyltriazol-4-yl]methoxy]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid

C27H22ClN3O6S — CID 134215062

IUPAC3-[[5-(2-chloro-6-methylphenyl)-3-cyclopropyltriazol-4-yl]methoxy]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid
SMILESCc1cccc(Cl)c1-c1nnn(C2CC2)c1COc1ccc2c(c1)S(=O)(=O)Cc1ccc(C(=O)O)cc1O2
InChIInChI=1S/C27H22ClN3O6S/c1-15-3-2-4-20(28)25(15)26-21(31(30-29-26)18-7-8-18)13-36-19-9-10-22-24(12-19)38(34,35)14-17-6-5-16(27(32)33)11-23(17)37-22/h2-6,9-12,18H,7-8,13-14H2,1H3,(H,32,33)
InChIKeyKUYKIFVTXWTDDW-UHFFFAOYSA-N
MW552.01 g/mol
LogP5.60
Rot. Bonds6

About 3-[[5-(2-chloro-6-methylphenyl)-3-cyclopropyltriazol-4-yl]methoxy]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid

3-[[5-(2-chloro-6-methylphenyl)-3-cyclopropyltriazol-4-yl]methoxy]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid (PubChem CID 134215062) has the molecular formula C27H22ClN3O6S and a molecular weight of 552.01 g/mol. Its IUPAC name is 3-[[5-(2-chloro-6-methylphenyl)-3-cyclopropyltriazol-4-yl]methoxy]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(2-chloro-6-methylphenyl)-3-cyclopropyltriazol-4-yl]methoxy]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid
PubChem CID134215062
Molecular FormulaC27H22ClN3O6S
Molecular Weight552.01 g/mol
Exact Mass551.09
IUPAC Name3-[[5-(2-chloro-6-methylphenyl)-3-cyclopropyltriazol-4-yl]methoxy]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid
SMILESCc1cccc(Cl)c1-c1nnn(C2CC2)c1COc1ccc2c(c1)S(=O)(=O)Cc1ccc(C(=O)O)cc1O2
InChIInChI=1S/C27H22ClN3O6S/c1-15-3-2-4-20(28)25(15)26-21(31(30-29-26)18-7-8-18)13-36-19-9-10-22-24(12-19)38(34,35)14-17-6-5-16(27(32)33)11-23(17)37-22/h2-6,9-12,18H,7-8,13-14H2,1H3,(H,32,33)
InChIKeyKUYKIFVTXWTDDW-UHFFFAOYSA-N
XLogP5.60
TPSA120.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.01
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5-dioxo-6H-[1,4]benzoxathiepino[2,3-c]pyridine-9-carboxylic acid
CID 134215048
8-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-10,10-dioxophenoxathiine-3-carboxylic acid
CID 134215065
2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,6-dihydrobenzo[b][1]benzoxepine-9-carboxylic acid
CID 134215033
3-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-5,5,11-trioxo-6H-benzo[c][1]benzothiepine-9-carboxylic acid
CID 134215049
3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-4-fluoro-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid
CID 134218284
[2-[(9-carboxy-5,6-dihydrobenzo[b][1]benzoxepin-2-yl)oxymethyl]-3-cyclopropyl-1-(2,6-dichlorophenyl)-3-oxoprop-1-enyl]azanium
CID 163674263
ethyl 2-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 130319438
13-[[5-cyclopropyl-3-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylic acid
CID 122491873
6-[3-[2-chloro-4-[[5-(2,6-dichlorophenyl)-3-propan-2-yltriazol-4-yl]methoxy]phenyl]-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 121427668
4-[(1-cyclopropyltetrazol-5-yl)methoxy]-2-methylbenzoic acid
CID 107671184
(5S)-5-cyclopropyl-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-5,6-dihydro-[1]benzoxepino[3,2-b]pyridine-9-carboxylic acid
CID 138701752
2-[5-[[3-cyclopropyl-5-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-(oxan-4-yl)-1,3-benzothiazole-6-carboxylic acid
CID 142545450

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-chloro-6-methylphenyl)-3-cyclopropyltriazol-4-yl]methoxy]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid?
The IUPAC name of 3-[[5-(2-chloro-6-methylphenyl)-3-cyclopropyltriazol-4-yl]methoxy]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid (CID 134215062) is 3-[[5-(2-chloro-6-methylphenyl)-3-cyclopropyltriazol-4-yl]methoxy]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid.
What is the SMILES notation for 3-[[5-(2-chloro-6-methylphenyl)-3-cyclopropyltriazol-4-yl]methoxy]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid?
The canonical SMILES for 3-[[5-(2-chloro-6-methylphenyl)-3-cyclopropyltriazol-4-yl]methoxy]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid is Cc1cccc(Cl)c1-c1nnn(C2CC2)c1COc1ccc2c(c1)S(=O)(=O)Cc1ccc(C(=O)O)cc1O2.
What is the InChIKey of 3-[[5-(2-chloro-6-methylphenyl)-3-cyclopropyltriazol-4-yl]methoxy]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid?
The InChIKey is KUYKIFVTXWTDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O6S/c1-15-3-2-4-20(28)25(15)26-21(31(30-29-26)18-7-8-18)13-36-19-9-10-22-24(12-19)38(34,35)14-17-6-5-16(27(32)33)11-23(17)37-22/h2-6,9-12,18H,7-8,13-14H2,1H3,(H,32,33).
What are the key properties of 3-[[5-(2-chloro-6-methylphenyl)-3-cyclopropyltriazol-4-yl]methoxy]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid?
3-[[5-(2-chloro-6-methylphenyl)-3-cyclopropyltriazol-4-yl]methoxy]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid has a molecular weight of 552.01 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-chloro-6-methylphenyl)-3-cyclopropyltriazol-4-yl]methoxy]-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-9-carboxylic acid is sourced from PubChem (CID 134215062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).