6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione

C24H30ClN3O5S — CID 91347249

IUPAC6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nnc(C)n3C)C(=O)O2)cc1Cl
InChIInChI=1S/C24H30ClN3O5S/c1-14-26-27-23(28(14)2)34-21-18(29)13-24(33-22(21)30,16-7-5-6-8-16)10-9-15-11-17(25)20(32-4)12-19(15)31-3/h11-12,16,21H,5-10,13H2,1-4H3
InChIKeyMYPCIWJRNRIMLW-UHFFFAOYSA-N
MW508.04 g/mol
LogP4.33
Rot. Bonds8

About 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione

6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (PubChem CID 91347249) has the molecular formula C24H30ClN3O5S and a molecular weight of 508.04 g/mol. Its IUPAC name is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
PubChem CID91347249
Molecular FormulaC24H30ClN3O5S
Molecular Weight508.04 g/mol
Exact Mass507.16
IUPAC Name6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione
SMILESCOc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nnc(C)n3C)C(=O)O2)cc1Cl
InChIInChI=1S/C24H30ClN3O5S/c1-14-26-27-23(28(14)2)34-21-18(29)13-24(33-22(21)30,16-7-5-6-8-16)10-9-15-11-17(25)20(32-4)12-19(15)31-3/h11-12,16,21H,5-10,13H2,1-4H3
InChIKeyMYPCIWJRNRIMLW-UHFFFAOYSA-N
XLogP4.33
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.04
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
The IUPAC name of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione (CID 91347249) is 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione.
What is the SMILES notation for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
The canonical SMILES for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is COc1cc(OC)c(CCC2(C3CCCC3)CC(=O)C(Sc3nnc(C)n3C)C(=O)O2)cc1Cl.
What is the InChIKey of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
The InChIKey is MYPCIWJRNRIMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O5S/c1-14-26-27-23(28(14)2)34-21-18(29)13-24(33-22(21)30,16-7-5-6-8-16)10-9-15-11-17(25)20(32-4)12-19(15)31-3/h11-12,16,21H,5-10,13H2,1-4H3.
What are the key properties of 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione?
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione has a molecular weight of 508.04 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]oxane-2,4-dione is sourced from PubChem (CID 91347249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).