benzyl 4-(2,4-dichlorophenyl)-6-[(1,1-dioxothian-4-yl)methyl]-2-methyl-5-oxo-8H-quinoline-3-carboxylate

C30H27Cl2NO5S — CID 143338146

IUPACbenzyl 4-(2,4-dichlorophenyl)-6-[(1,1-dioxothian-4-yl)methyl]-2-methyl-5-oxo-8H-quinoline-3-carboxylate
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C(=O)OCc1ccccc1)C(=O)C(CC1CCS(=O)(=O)CC1)=CC2
InChIInChI=1S/C30H27Cl2NO5S/c1-18-26(30(35)38-17-20-5-3-2-4-6-20)27(23-9-8-22(31)16-24(23)32)28-25(33-18)10-7-21(29(28)34)15-19-11-13-39(36,37)14-12-19/h2-9,16,19H,10-15,17H2,1H3
InChIKeyNBMBUTFBHUNTKU-UHFFFAOYSA-N
MW584.52 g/mol
LogP6.60
Rot. Bonds6

About benzyl 4-(2,4-dichlorophenyl)-6-[(1,1-dioxothian-4-yl)methyl]-2-methyl-5-oxo-8H-quinoline-3-carboxylate

benzyl 4-(2,4-dichlorophenyl)-6-[(1,1-dioxothian-4-yl)methyl]-2-methyl-5-oxo-8H-quinoline-3-carboxylate (PubChem CID 143338146) has the molecular formula C30H27Cl2NO5S and a molecular weight of 584.52 g/mol. Its IUPAC name is benzyl 4-(2,4-dichlorophenyl)-6-[(1,1-dioxothian-4-yl)methyl]-2-methyl-5-oxo-8H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2,4-dichlorophenyl)-6-[(1,1-dioxothian-4-yl)methyl]-2-methyl-5-oxo-8H-quinoline-3-carboxylate
PubChem CID143338146
Molecular FormulaC30H27Cl2NO5S
Molecular Weight584.52 g/mol
Exact Mass583.10
IUPAC Namebenzyl 4-(2,4-dichlorophenyl)-6-[(1,1-dioxothian-4-yl)methyl]-2-methyl-5-oxo-8H-quinoline-3-carboxylate
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C(=O)OCc1ccccc1)C(=O)C(CC1CCS(=O)(=O)CC1)=CC2
InChIInChI=1S/C30H27Cl2NO5S/c1-18-26(30(35)38-17-20-5-3-2-4-6-20)27(23-9-8-22(31)16-24(23)32)28-25(33-18)10-7-21(29(28)34)15-19-11-13-39(36,37)14-12-19/h2-9,16,19H,10-15,17H2,1H3
InChIKeyNBMBUTFBHUNTKU-UHFFFAOYSA-N
XLogP6.60
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.52
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2,4-dichlorophenyl)-6-[(1,1-dioxothian-4-yl)methyl]-2-methyl-5-oxo-8H-quinoline-3-carboxylate?
The IUPAC name of benzyl 4-(2,4-dichlorophenyl)-6-[(1,1-dioxothian-4-yl)methyl]-2-methyl-5-oxo-8H-quinoline-3-carboxylate (CID 143338146) is benzyl 4-(2,4-dichlorophenyl)-6-[(1,1-dioxothian-4-yl)methyl]-2-methyl-5-oxo-8H-quinoline-3-carboxylate.
What is the SMILES notation for benzyl 4-(2,4-dichlorophenyl)-6-[(1,1-dioxothian-4-yl)methyl]-2-methyl-5-oxo-8H-quinoline-3-carboxylate?
The canonical SMILES for benzyl 4-(2,4-dichlorophenyl)-6-[(1,1-dioxothian-4-yl)methyl]-2-methyl-5-oxo-8H-quinoline-3-carboxylate is Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C(=O)OCc1ccccc1)C(=O)C(CC1CCS(=O)(=O)CC1)=CC2.
What is the InChIKey of benzyl 4-(2,4-dichlorophenyl)-6-[(1,1-dioxothian-4-yl)methyl]-2-methyl-5-oxo-8H-quinoline-3-carboxylate?
The InChIKey is NBMBUTFBHUNTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2NO5S/c1-18-26(30(35)38-17-20-5-3-2-4-6-20)27(23-9-8-22(31)16-24(23)32)28-25(33-18)10-7-21(29(28)34)15-19-11-13-39(36,37)14-12-19/h2-9,16,19H,10-15,17H2,1H3.
What are the key properties of benzyl 4-(2,4-dichlorophenyl)-6-[(1,1-dioxothian-4-yl)methyl]-2-methyl-5-oxo-8H-quinoline-3-carboxylate?
benzyl 4-(2,4-dichlorophenyl)-6-[(1,1-dioxothian-4-yl)methyl]-2-methyl-5-oxo-8H-quinoline-3-carboxylate has a molecular weight of 584.52 g/mol, XLogP of 6.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2,4-dichlorophenyl)-6-[(1,1-dioxothian-4-yl)methyl]-2-methyl-5-oxo-8H-quinoline-3-carboxylate is sourced from PubChem (CID 143338146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).